(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid

C16H17N5O6 — CID 87675756

IUPAC(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid
SMILESC#CCON(C(=O)[C@H](CC(=O)O)NN=[N+]=[N-])[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H17N5O6/c1-2-8-27-21(15(24)12(10-14(22)23)18-20-19-17)13(16(25)26)9-11-6-4-3-5-7-11/h1,3-7,12-13,18H,8-10H2,(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKeyUSRWHFQQEWOKGP-STQMWFEESA-N
MW375.34 g/mol
LogP0.73
Rot. Bonds11

About (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid (PubChem CID 87675756) has the molecular formula C16H17N5O6 and a molecular weight of 375.34 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid
PubChem CID87675756
Molecular FormulaC16H17N5O6
Molecular Weight375.34 g/mol
Exact Mass375.12
IUPAC Name(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid
SMILESC#CCON(C(=O)[C@H](CC(=O)O)NN=[N+]=[N-])[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H17N5O6/c1-2-8-27-21(15(24)12(10-14(22)23)18-20-19-17)13(16(25)26)9-11-6-4-3-5-7-11/h1,3-7,12-13,18H,8-10H2,(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKeyUSRWHFQQEWOKGP-STQMWFEESA-N
XLogP0.73
TPSA164.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 50.73
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

azido (2S)-2-(2-diazohydrazinyl)-3-phenylpropanoate
CID 174520180
3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081160
(2S)-3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081161
(3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid
CID 54048659
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
CID 102416789
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid (CID 87675756) is (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid is C#CCON(C(=O)[C@H](CC(=O)O)NN=[N+]=[N-])[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid?
The InChIKey is USRWHFQQEWOKGP-STQMWFEESA-N. The full InChI is InChI=1S/C16H17N5O6/c1-2-8-27-21(15(24)12(10-14(22)23)18-20-19-17)13(16(25)26)9-11-6-4-3-5-7-11/h1,3-7,12-13,18H,8-10H2,(H,22,23)(H,25,26)/t12-,13-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid?
(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid has a molecular weight of 375.34 g/mol, XLogP of 0.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]-prop-2-ynoxyamino]-3-(2-diazohydrazinyl)-4-oxobutanoic acid is sourced from PubChem (CID 87675756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).