2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid

C19H29N3O5 — CID 10309942

IUPAC2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-18(26)22-15(6-4-5-11-20)17(25)21-14-9-7-13(8-10-14)12-16(23)24/h7-10,15H,4-6,11-12,20H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyBSKRQEXMQHVOFI-HNNXBMFYSA-N
MW379.46 g/mol
LogP2.27
Rot. Bonds9

About 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid

2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid (PubChem CID 10309942) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
PubChem CID10309942
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-18(26)22-15(6-4-5-11-20)17(25)21-14-9-7-13(8-10-14)12-16(23)24/h7-10,15H,4-6,11-12,20H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyBSKRQEXMQHVOFI-HNNXBMFYSA-N
XLogP2.27
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
CID 158633457
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 153350095
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
CID 144982934
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate
CID 167485737
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid (CID 10309942) is 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid?
The InChIKey is BSKRQEXMQHVOFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-19(2,3)27-18(26)22-15(6-4-5-11-20)17(25)21-14-9-7-13(8-10-14)12-16(23)24/h7-10,15H,4-6,11-12,20H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid?
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 10309942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).