(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid

C17H23N3O5 — CID 120695696

IUPAC(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H23N3O5/c1-11(2)8-13(17(24)25)20-15(22)10-18-14(21)9-19-16(23)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)/t13-/m0/s1
InChIKeyODKLLLZRVXYLIO-ZDUSSCGKSA-N
MW349.39 g/mol
LogP0.15
Rot. Bonds9

About (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695696) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695696
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H23N3O5/c1-11(2)8-13(17(24)25)20-15(22)10-18-14(21)9-19-16(23)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)/t13-/m0/s1
InChIKeyODKLLLZRVXYLIO-ZDUSSCGKSA-N
XLogP0.15
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[[4-(methoxymethyl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694973
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120694912
(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695148
2-[(2-benzamidoacetyl)amino]propanedioic acid
CID 44626300
(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 121483784
2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 569657
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119188451
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695696) is (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is ODKLLLZRVXYLIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11(2)8-13(17(24)25)20-15(22)10-18-14(21)9-19-16(23)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 349.39 g/mol, XLogP of 0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).