(2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

C17H21N3O5 — CID 120694728

IUPAC(2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1noc2ccccc12)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-10(2)7-13(17(23)24)19-16(22)9-18-15(21)8-12-11-5-3-4-6-14(11)25-20-12/h3-6,10,13H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-/m0/s1
InChIKeyFZKMKWDNEFEVOT-ZDUSSCGKSA-N
MW347.37 g/mol
LogP1.10
Rot. Bonds8

About (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694728) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694728
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1noc2ccccc12)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-10(2)7-13(17(23)24)19-16(22)9-18-15(21)8-12-11-5-3-4-6-14(11)25-20-12/h3-6,10,13H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-/m0/s1
InChIKeyFZKMKWDNEFEVOT-ZDUSSCGKSA-N
XLogP1.10
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
(2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695229
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
2-(1,2-benzoxazol-3-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
CID 111461213
4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid
CID 103153009
2-(1,2-benzoxazol-3-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120650034
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
2-(1,2-benzoxazol-3-yl)-N',N'-diphenylacetohydrazide
CID 47009947
2-(1,2-benzoxazol-3-yl)-N-[2-(cyclohexylamino)-2-oxoethyl]acetamide
CID 71935457
2-(1,2-benzoxazol-3-yl)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 52572922
2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 46480330
2-(1,2-benzoxazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 84948325

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120694728) is (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)Cc1noc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is FZKMKWDNEFEVOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-10(2)7-13(17(23)24)19-16(22)9-18-15(21)8-12-11-5-3-4-6-14(11)25-20-12/h3-6,10,13H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).