N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide

C18H26N4O3 — CID 69484464

IUPACN-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@H](CNC(=O)c1nc2ccccc2o1)C(C)C
InChIInChI=1S/C18H26N4O3/c1-10(2)13(21-16(23)15(19)11(3)4)9-20-17(24)18-22-12-7-5-6-8-14(12)25-18/h5-8,10-11,13,15H,9,19H2,1-4H3,(H,20,24)(H,21,23)/t13-,15+/m1/s1
InChIKeyHPTYOIWHYFTAJC-HIFRSBDPSA-N
MW346.43 g/mol
LogP1.68
Rot. Bonds7

About N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide

N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide (PubChem CID 69484464) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide
PubChem CID69484464
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@H](CNC(=O)c1nc2ccccc2o1)C(C)C
InChIInChI=1S/C18H26N4O3/c1-10(2)13(21-16(23)15(19)11(3)4)9-20-17(24)18-22-12-7-5-6-8-14(12)25-18/h5-8,10-11,13,15H,9,19H2,1-4H3,(H,20,24)(H,21,23)/t13-,15+/m1/s1
InChIKeyHPTYOIWHYFTAJC-HIFRSBDPSA-N
XLogP1.68
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-dimethoxyethyl)-1,3-benzoxazole-2-carboxamide
CID 15441221
N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide
CID 69482973
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide
CID 138740832
tert-butyl N-[1-[[(2S)-1-(1-benzofuran-2-carbonylamino)-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91397570
N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide
CID 11949418
N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide
CID 123164416
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
CID 114010258
methyl 3-(1,3-benzoxazol-2-ylamino)-2-methylpropanoate
CID 67445136

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide (CID 69484464) is N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide is CC(C)[C@H](N)C(=O)N[C@H](CNC(=O)c1nc2ccccc2o1)C(C)C.
What is the InChIKey of N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is HPTYOIWHYFTAJC-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-10(2)13(21-16(23)15(19)11(3)4)9-20-17(24)18-22-12-7-5-6-8-14(12)25-18/h5-8,10-11,13,15H,9,19H2,1-4H3,(H,20,24)(H,21,23)/t13-,15+/m1/s1.
What are the key properties of N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide?
N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 69484464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).