2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C17H23N3O5 — CID 54198703

IUPAC2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C17H23N3O5/c1-10(2)14(17(25)18-9-13(21)22)20-15(23)11(3)19-16(24)12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,18,25)(H,19,24)(H,20,23)(H,21,22)/t11-,14-/m0/s1
InChIKeyPNRNSUKXVUFNDR-FZMZJTMJSA-N
MW349.39 g/mol
LogP0.15
Rot. Bonds8

About 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 54198703) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID54198703
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C17H23N3O5/c1-10(2)14(17(25)18-9-13(21)22)20-15(23)11(3)19-16(24)12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,18,25)(H,19,24)(H,20,23)(H,21,22)/t11-,14-/m0/s1
InChIKeyPNRNSUKXVUFNDR-FZMZJTMJSA-N
XLogP0.15
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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

Analyze 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
N-[1-(1,3-dihydroxypropan-2-ylamino)-1-oxopropan-2-yl]benzamide
CID 65315325
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 42909871
2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102099
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 68732786
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]benzamide
CID 673653

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 54198703) is 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is PNRNSUKXVUFNDR-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-10(2)14(17(25)18-9-13(21)22)20-15(23)11(3)19-16(24)12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,18,25)(H,19,24)(H,20,23)(H,21,22)/t11-,14-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 349.39 g/mol, XLogP of 0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 54198703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).