(2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

C29H31N3O4 — CID 132519925

IUPAC(2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1c2ccccc2c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H31N3O4/c1-3-19(2)27(28(34)30-23(29(35)36)17-20-11-5-4-6-12-20)31-26(33)18-32-24-15-9-7-13-21(24)22-14-8-10-16-25(22)32/h4-16,19,23,27H,3,17-18H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)/t19-,23-,27-/m0/s1
InChIKeyBKOYXJMVBUDDKH-UHORWHLBSA-N
MW485.58 g/mol
LogP4.14
Rot. Bonds10

About (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 132519925) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID132519925
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1c2ccccc2c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H31N3O4/c1-3-19(2)27(28(34)30-23(29(35)36)17-20-11-5-4-6-12-20)31-26(33)18-32-24-15-9-7-13-21(24)22-14-8-10-16-25(22)32/h4-16,19,23,27H,3,17-18H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)/t19-,23-,27-/m0/s1
InChIKeyBKOYXJMVBUDDKH-UHORWHLBSA-N
XLogP4.14
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18488298
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249490
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18748085
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 5277559
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 10258651
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492027
(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 71403301
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22655943
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18237934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 132519925) is (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)Cn1c2ccccc2c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BKOYXJMVBUDDKH-UHORWHLBSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-3-19(2)27(28(34)30-23(29(35)36)17-20-11-5-4-6-12-20)31-26(33)18-32-24-15-9-7-13-21(24)22-14-8-10-16-25(22)32/h4-16,19,23,27H,3,17-18H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)/t19-,23-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 485.58 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 132519925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).