(2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid

C31H49N9O13 — CID 158292514

IUPAC(2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O.CCCN=[N+]=[N-].[N-]=[N+]=NCCCC(=O)OCCCC[C@H](N)C(=O)O
InChIInChI=1S/C18H24N2O9.C10H18N4O4.C3H7N3/c1-18(2,3)29-16(23)19-14(15(21)22)6-4-5-11-27-17(24)28-13-9-7-12(8-10-13)20(25)26;11-8(10(16)17)4-1-2-7-18-9(15)5-3-6-13-14-12;1-2-3-5-6-4/h7-10,14H,4-6,11H2,1-3H3,(H,19,23)(H,21,22);8H,1-7,11H2,(H,16,17);2-3H2,1H3/t14-;8-;/m00./s1
InChIKeyGLNLHSLSIYPEAA-SFFVXIAHSA-N
MW755.78 g/mol
LogP6.17
Rot. Bonds21

About (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid

(2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid (PubChem CID 158292514) has the molecular formula C31H49N9O13 and a molecular weight of 755.78 g/mol. Its IUPAC name is (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid
PubChem CID158292514
Molecular FormulaC31H49N9O13
Molecular Weight755.78 g/mol
Exact Mass755.34
IUPAC Name(2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O.CCCN=[N+]=[N-].[N-]=[N+]=NCCCC(=O)OCCCC[C@H](N)C(=O)O
InChIInChI=1S/C18H24N2O9.C10H18N4O4.C3H7N3/c1-18(2,3)29-16(23)19-14(15(21)22)6-4-5-11-27-17(24)28-13-9-7-12(8-10-13)20(25)26;11-8(10(16)17)4-1-2-7-18-9(15)5-3-6-13-14-12;1-2-3-5-6-4/h7-10,14H,4-6,11H2,1-3H3,(H,19,23)(H,21,22);8H,1-7,11H2,(H,16,17);2-3H2,1H3/t14-;8-;/m00./s1
InChIKeyGLNLHSLSIYPEAA-SFFVXIAHSA-N
XLogP6.17
TPSA341.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.78
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid with MolForge

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Related Compounds

pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
CID 135331901
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
decyl (4-nitrophenyl) carbonate
CID 139808256
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid (CID 158292514) is (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O.CCCN=[N+]=[N-].[N-]=[N+]=NCCCC(=O)OCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid?
The InChIKey is GLNLHSLSIYPEAA-SFFVXIAHSA-N. The full InChI is InChI=1S/C18H24N2O9.C10H18N4O4.C3H7N3/c1-18(2,3)29-16(23)19-14(15(21)22)6-4-5-11-27-17(24)28-13-9-7-12(8-10-13)20(25)26;11-8(10(16)17)4-1-2-7-18-9(15)5-3-6-13-14-12;1-2-3-5-6-4/h7-10,14H,4-6,11H2,1-3H3,(H,19,23)(H,21,22);8H,1-7,11H2,(H,16,17);2-3H2,1H3/t14-;8-;/m00./s1.
What are the key properties of (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid?
(2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid has a molecular weight of 755.78 g/mol, XLogP of 6.17, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(4-azidobutanoyloxy)hexanoic acid;1-azidopropane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitrophenoxy)carbonyloxyhexanoic acid is sourced from PubChem (CID 158292514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).