(4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate

C20H21BrN4O5 — CID 101072286

IUPAC(4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
SMILES[N-]=[N+]=NCCC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4O5/c21-15-8-10-16(11-9-15)30-19(27)18(17(26)7-4-12-23-25-22)24-20(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-18,26H,4,7,12-13H2,(H,24,28)/t17-,18+/m1/s1
InChIKeyMZGLMPCGEKROEE-MSOLQXFVSA-N
MW477.32 g/mol
LogP4.10
Rot. Bonds10

About (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate

(4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 101072286) has the molecular formula C20H21BrN4O5 and a molecular weight of 477.32 g/mol. Its IUPAC name is (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID101072286
Molecular FormulaC20H21BrN4O5
Molecular Weight477.32 g/mol
Exact Mass476.07
IUPAC Name(4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
SMILES[N-]=[N+]=NCCC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4O5/c21-15-8-10-16(11-9-15)30-19(27)18(17(26)7-4-12-23-25-22)24-20(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-18,26H,4,7,12-13H2,(H,24,28)/t17-,18+/m1/s1
InChIKeyMZGLMPCGEKROEE-MSOLQXFVSA-N
XLogP4.10
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 170169833
(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 23244641
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
CID 12991721
methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 164680842
benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
CID 135023789
benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate
CID 146789670
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate (CID 101072286) is (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate is [N-]=[N+]=NCCC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is MZGLMPCGEKROEE-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21BrN4O5/c21-15-8-10-16(11-9-15)30-19(27)18(17(26)7-4-12-23-25-22)24-20(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-18,26H,4,7,12-13H2,(H,24,28)/t17-,18+/m1/s1.
What are the key properties of (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
(4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 477.32 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 101072286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).