(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid

C19H27N3O8 — CID 15159712

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C19H27N3O8/c1-19(2,3)30-18(26)21-15(16(23)24)6-4-5-11-20-17(25)29-12-13-7-9-14(10-8-13)22(27)28/h7-10,15H,4-6,11-12H2,1-3H3,(H,20,25)(H,21,26)(H,23,24)/t15-/m0/s1
InChIKeyMLWRVKIJFVUCNO-HNNXBMFYSA-N
MW425.44 g/mol
LogP2.97
Rot. Bonds10

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid (PubChem CID 15159712) has the molecular formula C19H27N3O8 and a molecular weight of 425.44 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
PubChem CID15159712
Molecular FormulaC19H27N3O8
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C19H27N3O8/c1-19(2,3)30-18(26)21-15(16(23)24)6-4-5-11-20-17(25)29-12-13-7-9-14(10-8-13)22(27)28/h7-10,15H,4-6,11-12H2,1-3H3,(H,20,25)(H,21,26)(H,23,24)/t15-/m0/s1
InChIKeyMLWRVKIJFVUCNO-HNNXBMFYSA-N
XLogP2.97
TPSA157.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
benzyl N-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 158091966
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(4-nitrophenyl) (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 56678909
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid
CID 138585730
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid (CID 15159712) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The InChIKey is MLWRVKIJFVUCNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O8/c1-19(2,3)30-18(26)21-15(16(23)24)6-4-5-11-20-17(25)29-12-13-7-9-14(10-8-13)22(27)28/h7-10,15H,4-6,11-12H2,1-3H3,(H,20,25)(H,21,26)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid has a molecular weight of 425.44 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 15159712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).