(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C22H35N3O5 — CID 22807282

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C22H35N3O5/c1-13(2)11-17(22(28)29)24-21(27)19(14(3)4)25-20(26)18(23)15(5)30-12-16-9-7-6-8-10-16/h6-10,13-15,17-19H,11-12,23H2,1-5H3,(H,24,27)(H,25,26)(H,28,29)/t15-,17+,18+,19+/m1/s1
InChIKeyQSYSKMPNRAXIIF-BVBHFADKSA-N
MW421.54 g/mol
LogP1.68
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 22807282) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID22807282
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C22H35N3O5/c1-13(2)11-17(22(28)29)24-21(27)19(14(3)4)25-20(26)18(23)15(5)30-12-16-9-7-6-8-10-16/h6-10,13-15,17-19H,11-12,23H2,1-5H3,(H,24,27)(H,25,26)(H,28,29)/t15-,17+,18+,19+/m1/s1
InChIKeyQSYSKMPNRAXIIF-BVBHFADKSA-N
XLogP1.68
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10699518
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19941865
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337
(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid
CID 11801291
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10282887
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10304825
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18742691
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 74983348
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
CID 54070053
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18260062

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 22807282) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is QSYSKMPNRAXIIF-BVBHFADKSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-13(2)11-17(22(28)29)24-21(27)19(14(3)4)25-20(26)18(23)15(5)30-12-16-9-7-6-8-10-16/h6-10,13-15,17-19H,11-12,23H2,1-5H3,(H,24,27)(H,25,26)(H,28,29)/t15-,17+,18+,19+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 421.54 g/mol, XLogP of 1.68, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22807282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).