2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid

C17H21N3O5 — CID 101068216

IUPAC2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc(C(=O)O)co1
InChIInChI=1S/C17H21N3O5/c18-13(15-20-14(11-24-15)16(21)22)8-4-5-9-19-17(23)25-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10,18H2,(H,19,23)(H,21,22)/t13-/m0/s1
InChIKeyWLWKFWZFWZTMKU-ZDUSSCGKSA-N
MW347.37 g/mol
LogP2.47
Rot. Bonds9

About 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid

2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 101068216) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid
PubChem CID101068216
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc(C(=O)O)co1
InChIInChI=1S/C17H21N3O5/c18-13(15-20-14(11-24-15)16(21)22)8-4-5-9-19-17(23)25-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10,18H2,(H,19,23)(H,21,22)/t13-/m0/s1
InChIKeyWLWKFWZFWZTMKU-ZDUSSCGKSA-N
XLogP2.47
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[[2-(1-aminopropyl)-1,3-oxazole-4-carbonyl]amino]propyl]carbamate
CID 3833643
benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 3689358
benzyl N-[3-[[2-(1-amino-2-methylpropyl)-1,3-oxazole-4-carbonyl]amino]propyl]carbamate
CID 3850448
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
2-(1-aminopentyl)-N-(3-phenylpropyl)-1,3-oxazole-4-carboxamide
CID 3665798
benzyl N-(6-methylheptyl)carbamate
CID 59918495
2-trimethylsilylethyl 2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 20626808
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
2-(1-amino-2-phenylethyl)-N-(4-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 3798183

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid (CID 101068216) is 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid is N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc(C(=O)O)co1.
What is the InChIKey of 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is WLWKFWZFWZTMKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O5/c18-13(15-20-14(11-24-15)16(21)22)8-4-5-9-19-17(23)25-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10,18H2,(H,19,23)(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid?
2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 101068216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).