(2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid

C17H21N3O5 — CID 102485172

IUPAC(2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESO=CNCCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2)=N1)C(=O)O
InChIInChI=1S/C17H21N3O5/c21-11-18-9-5-4-8-13(17(23)24)19-15(22)14-10-25-16(20-14)12-6-2-1-3-7-12/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyNRQMXAYXYIZYHC-KBPBESRZSA-N
MW347.37 g/mol
LogP0.32
Rot. Bonds10

About (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid

(2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid (PubChem CID 102485172) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
PubChem CID102485172
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESO=CNCCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2)=N1)C(=O)O
InChIInChI=1S/C17H21N3O5/c21-11-18-9-5-4-8-13(17(23)24)19-15(22)14-10-25-16(20-14)12-6-2-1-3-7-12/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyNRQMXAYXYIZYHC-KBPBESRZSA-N
XLogP0.32
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid
CID 146884780
(2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 11331420
(2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 135516580
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
2-formamido-6-phenylhexanoic acid
CID 114333732
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate
CID 10561491
methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
CID 10706789
N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine
CID 101213990
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
CID 67130502

Frequently Asked Questions

What is the IUPAC name of (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid (CID 102485172) is (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid is O=CNCCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2)=N1)C(=O)O.
What is the InChIKey of (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is NRQMXAYXYIZYHC-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21N3O5/c21-11-18-9-5-4-8-13(17(23)24)19-15(22)14-10-25-16(20-14)12-6-2-1-3-7-12/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
(2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 347.37 g/mol, XLogP of 0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 102485172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).