ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

C18H26N4O5 — CID 57433085

IUPACethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](N=[N+]=[N-])[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N4O5/c1-5-26-16(24)14(21-22-19)15(23)13(11-12-9-7-6-8-10-12)20-17(25)27-18(2,3)4/h6-10,13-15,23H,5,11H2,1-4H3,(H,20,25)/t13-,14-,15-/m0/s1
InChIKeyRCAVDKZOPQTYST-KKUMJFAQSA-N
MW378.43 g/mol
LogP2.73
Rot. Bonds8

About ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (PubChem CID 57433085) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
PubChem CID57433085
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Nameethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](N=[N+]=[N-])[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N4O5/c1-5-26-16(24)14(21-22-19)15(23)13(11-12-9-7-6-8-10-12)20-17(25)27-18(2,3)4/h6-10,13-15,23H,5,11H2,1-4H3,(H,20,25)/t13-,14-,15-/m0/s1
InChIKeyRCAVDKZOPQTYST-KKUMJFAQSA-N
XLogP2.73
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(4-azido-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 59131603
ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 138963679
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
(2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 11269056
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The IUPAC name of ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (CID 57433085) is ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.
What is the SMILES notation for ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The canonical SMILES for ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is CCOC(=O)[C@@H](N=[N+]=[N-])[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The InChIKey is RCAVDKZOPQTYST-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-5-26-16(24)14(21-22-19)15(23)13(11-12-9-7-6-8-10-12)20-17(25)27-18(2,3)4/h6-10,13-15,23H,5,11H2,1-4H3,(H,20,25)/t13-,14-,15-/m0/s1.
What are the key properties of ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate has a molecular weight of 378.43 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is sourced from PubChem (CID 57433085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).