(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

C27H36N4O5 — CID 10228561

IUPAC(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)O
InChIInChI=1S/C27H36N4O5/c1-3-18(2)24(27(35)36)31-26(34)22(17-20-12-8-5-9-13-20)30-25(33)21(29-23(32)14-15-28)16-19-10-6-4-7-11-19/h4-13,18,21-22,24H,3,14-17,28H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t18-,21-,22-,24-/m0/s1
InChIKeyZPIXFNRCEFIKBX-CKLTXHEASA-N
MW496.61 g/mol
LogP1.41
Rot. Bonds14

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 10228561) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
PubChem CID10228561
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)O
InChIInChI=1S/C27H36N4O5/c1-3-18(2)24(27(35)36)31-26(34)22(17-20-12-8-5-9-13-20)30-25(33)21(29-23(32)14-15-28)16-19-10-6-4-7-11-19/h4-13,18,21-22,24H,3,14-17,28H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t18-,21-,22-,24-/m0/s1
InChIKeyZPIXFNRCEFIKBX-CKLTXHEASA-N
XLogP1.41
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18489926
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 71426902
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18220007
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18247970
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18219234
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18296668
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18305342
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18490044
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18502471
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492027
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 10228561) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ZPIXFNRCEFIKBX-CKLTXHEASA-N. The full InChI is InChI=1S/C27H36N4O5/c1-3-18(2)24(27(35)36)31-26(34)22(17-20-12-8-5-9-13-20)30-25(33)21(29-23(32)14-15-28)16-19-10-6-4-7-11-19/h4-13,18,21-22,24H,3,14-17,28H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t18-,21-,22-,24-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 496.61 g/mol, XLogP of 1.41, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 10228561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).