[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid

C16H19N3O5 — CID 87449993

IUPAC[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
SMILESCCCC#Cc1ccc(C(=O)N[C@@H](CNC(=O)O)C(=O)NO)cc1
InChIInChI=1S/C16H19N3O5/c1-2-3-4-5-11-6-8-12(9-7-11)14(20)18-13(15(21)19-24)10-17-16(22)23/h6-9,13,17,24H,2-3,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13-/m0/s1
InChIKeyDEAJRZPVBIAYFE-ZDUSSCGKSA-N
MW333.34 g/mol
LogP0.71
Rot. Bonds6

About [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid

[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid (PubChem CID 87449993) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
PubChem CID87449993
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
SMILESCCCC#Cc1ccc(C(=O)N[C@@H](CNC(=O)O)C(=O)NO)cc1
InChIInChI=1S/C16H19N3O5/c1-2-3-4-5-11-6-8-12(9-7-11)14(20)18-13(15(21)19-24)10-17-16(22)23/h6-9,13,17,24H,2-3,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13-/m0/s1
InChIKeyDEAJRZPVBIAYFE-ZDUSSCGKSA-N
XLogP0.71
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid?
The IUPAC name of [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid (CID 87449993) is [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid.
What is the SMILES notation for [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid?
The canonical SMILES for [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid is CCCC#Cc1ccc(C(=O)N[C@@H](CNC(=O)O)C(=O)NO)cc1.
What is the InChIKey of [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid?
The InChIKey is DEAJRZPVBIAYFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-2-3-4-5-11-6-8-12(9-7-11)14(20)18-13(15(21)19-24)10-17-16(22)23/h6-9,13,17,24H,2-3,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid?
[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid has a molecular weight of 333.34 g/mol, XLogP of 0.71, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid is sourced from PubChem (CID 87449993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).