(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid

C22H25NO5 — CID 101146747

IUPAC(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccc(C(=O)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H25NO5/c1-15(2)12-19(21(25)26)23-22(27)28-14-17-8-10-18(11-9-17)20(24)13-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyMYAAMDGZPQPJCQ-IBGZPJMESA-N
MW383.44 g/mol
LogP3.84
Rot. Bonds9

About (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid

(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid (PubChem CID 101146747) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid
PubChem CID101146747
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccc(C(=O)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H25NO5/c1-15(2)12-19(21(25)26)23-22(27)28-14-17-8-10-18(11-9-17)20(24)13-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyMYAAMDGZPQPJCQ-IBGZPJMESA-N
XLogP3.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid
CID 10858403
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
CID 67335724
CID 67335724
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid (CID 101146747) is (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid is CC(C)C[C@H](NC(=O)OCc1ccc(C(=O)Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid?
The InChIKey is MYAAMDGZPQPJCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO5/c1-15(2)12-19(21(25)26)23-22(27)28-14-17-8-10-18(11-9-17)20(24)13-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid?
(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 101146747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).