(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid

C14H18N4O5 — CID 23244641

IUPAC(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILES[N-]=[N+]=NC[C@H](O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N4O5/c15-18-16-8-11(19)6-7-12(13(20)21)17-14(22)23-9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2,(H,17,22)(H,20,21)/t11-,12+/m1/s1
InChIKeyVDYWDSMEIZXJRC-NEPJUHHUSA-N
MW322.32 g/mol
LogP1.82
Rot. Bonds9

About (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 23244641) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID23244641
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILES[N-]=[N+]=NC[C@H](O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N4O5/c15-18-16-8-11(19)6-7-12(13(20)21)17-14(22)23-9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2,(H,17,22)(H,20,21)/t11-,12+/m1/s1
InChIKeyVDYWDSMEIZXJRC-NEPJUHHUSA-N
XLogP1.82
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
CID 12991721
(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 170169833
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 23244641) is (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid is [N-]=[N+]=NC[C@H](O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is VDYWDSMEIZXJRC-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N4O5/c15-18-16-8-11(19)6-7-12(13(20)21)17-14(22)23-9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2,(H,17,22)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 322.32 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 23244641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).