(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid

C17H21BrN2O6 — CID 91136664

IUPAC(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)CBr)C(=O)O
InChIInChI=1S/C17H21BrN2O6/c1-11(19-17(25)26-10-12-5-3-2-4-6-12)15(22)20-14(16(23)24)8-7-13(21)9-18/h2-6,11,14H,7-10H2,1H3,(H,19,25)(H,20,22)(H,23,24)/t11-,14-/m0/s1
InChIKeyMFJIHCBJHCJYQX-FZMZJTMJSA-N
MW429.27 g/mol
LogP1.61
Rot. Bonds10

About (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid

(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid (PubChem CID 91136664) has the molecular formula C17H21BrN2O6 and a molecular weight of 429.27 g/mol. Its IUPAC name is (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid
PubChem CID91136664
Molecular FormulaC17H21BrN2O6
Molecular Weight429.27 g/mol
Exact Mass428.06
IUPAC Name(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)CBr)C(=O)O
InChIInChI=1S/C17H21BrN2O6/c1-11(19-17(25)26-10-12-5-3-2-4-6-12)15(22)20-14(16(23)24)8-7-13(21)9-18/h2-6,11,14H,7-10H2,1H3,(H,19,25)(H,20,22)(H,23,24)/t11-,14-/m0/s1
InChIKeyMFJIHCBJHCJYQX-FZMZJTMJSA-N
XLogP1.61
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid
CID 142977974
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910

Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid (CID 91136664) is (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)CBr)C(=O)O.
What is the InChIKey of (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid?
The InChIKey is MFJIHCBJHCJYQX-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H21BrN2O6/c1-11(19-17(25)26-10-12-5-3-2-4-6-12)15(22)20-14(16(23)24)8-7-13(21)9-18/h2-6,11,14H,7-10H2,1H3,(H,19,25)(H,20,22)(H,23,24)/t11-,14-/m0/s1.
What are the key properties of (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid?
(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid has a molecular weight of 429.27 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 91136664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).