4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid

C19H26N4O7 — CID 135150640

IUPAC4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N(C)C(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C19H26N4O7/c1-11(21-19(29)30-10-13-7-5-4-6-8-13)17(26)23(3)12(2)16(25)22-14(18(27)28)9-15(20)24/h4-8,11-12,14H,9-10H2,1-3H3,(H2,20,24)(H,21,29)(H,22,25)(H,27,28)
InChIKeyOWGWDGHATNRAIO-UHFFFAOYSA-N
MW422.44 g/mol
LogP-0.41
Rot. Bonds10

About 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 135150640) has the molecular formula C19H26N4O7 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID135150640
Molecular FormulaC19H26N4O7
Molecular Weight422.44 g/mol
Exact Mass422.18
IUPAC Name4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N(C)C(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C19H26N4O7/c1-11(21-19(29)30-10-13-7-5-4-6-8-13)17(26)23(3)12(2)16(25)22-14(18(27)28)9-15(20)24/h4-8,11-12,14H,9-10H2,1-3H3,(H2,20,24)(H,21,29)(H,22,25)(H,27,28)
InChIKeyOWGWDGHATNRAIO-UHFFFAOYSA-N
XLogP-0.41
TPSA168.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 102329953
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43357173
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid
CID 135173034

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 135150640) is 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid is CC(NC(=O)OCc1ccccc1)C(=O)N(C)C(C)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is OWGWDGHATNRAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O7/c1-11(21-19(29)30-10-13-7-5-4-6-8-13)17(26)23(3)12(2)16(25)22-14(18(27)28)9-15(20)24/h4-8,11-12,14H,9-10H2,1-3H3,(H2,20,24)(H,21,29)(H,22,25)(H,27,28).
What are the key properties of 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?
4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 422.44 g/mol, XLogP of -0.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 135150640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).