(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid

C20H29N3O6 — CID 135173034

IUPAC(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CN(C)C(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-13(2)10-16(19(26)27)22-17(24)11-23(4)18(25)14(3)21-20(28)29-12-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,21,28)(H,22,24)(H,26,27)/t14?,16-/m0/s1
InChIKeyXEAHXNKRQZYXAE-WMCAAGNKSA-N
MW407.47 g/mol
LogP1.38
Rot. Bonds10

About (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid (PubChem CID 135173034) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid
PubChem CID135173034
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CN(C)C(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-13(2)10-16(19(26)27)22-17(24)11-23(4)18(25)14(3)21-20(28)29-12-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,21,28)(H,22,24)(H,26,27)/t14?,16-/m0/s1
InChIKeyXEAHXNKRQZYXAE-WMCAAGNKSA-N
XLogP1.38
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid
CID 101146747
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
(2S)-2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]acetyl]amino]-4-methylpentanoic acid
CID 129318950
(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid
CID 10858403
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid (CID 135173034) is (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CN(C)C(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is XEAHXNKRQZYXAE-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-13(2)10-16(19(26)27)22-17(24)11-23(4)18(25)14(3)21-20(28)29-12-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,21,28)(H,22,24)(H,26,27)/t14?,16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 407.47 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 135173034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).