(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

C15H21N3O4S — CID 145453649

IUPAC(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C15H21N3O4S/c1-9(16)13(19)17-11(7-10-5-3-2-4-6-10)14(20)18-12(8-23)15(21)22/h2-6,9,11-12,23H,7-8,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t9-,11-,12-/m0/s1
InChIKeyBDQNLQSWRAPHGU-DLOVCJGASA-N
MW339.42 g/mol
LogP-0.44
Rot. Bonds8

About (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 145453649) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID145453649
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C15H21N3O4S/c1-9(16)13(19)17-11(7-10-5-3-2-4-6-10)14(20)18-12(8-23)15(21)22/h2-6,9,11-12,23H,7-8,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t9-,11-,12-/m0/s1
InChIKeyBDQNLQSWRAPHGU-DLOVCJGASA-N
XLogP-0.44
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18237827
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234452
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237861
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18233467
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235458
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234551
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235060
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18259677
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175859960
3-amino-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18219614

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 145453649) is (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is BDQNLQSWRAPHGU-DLOVCJGASA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-9(16)13(19)17-11(7-10-5-3-2-4-6-10)14(20)18-12(8-23)15(21)22/h2-6,9,11-12,23H,7-8,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t9-,11-,12-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 339.42 g/mol, XLogP of -0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 145453649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).