(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

About (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 123323060) has the molecular formula C23H30N4O10 and a molecular weight of 522.51 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	123323060
Molecular Formula	C23H30N4O10
Molecular Weight	522.51 g/mol
Exact Mass	522.20
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CCC(=O)O
InChI	InChI=1S/C23H30N4O10/c24-15(11-20(33)34)21(35)27-17(10-13-4-2-1-3-5-13)23(37)26-16(7-9-19(31)32)22(36)25-14(12-28)6-8-18(29)30/h1-5,12,14-17H,6-11,24H2,(H,25,36)(H,26,37)(H,27,35)(H,29,30)(H,31,32)(H,33,34)/t14-,15-,16-,17-/m0/s1
InChIKey	SFMNBPVBEYRAKS-QAETUUGQSA-N
XLogP	-1.59
TPSA	242.29 Å²
H-Bond Donors	7
H-Bond Acceptors	8
Rotatable Bonds	17
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 123323060) is (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CCC(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SFMNBPVBEYRAKS-QAETUUGQSA-N. The full InChI is InChI=1S/C23H30N4O10/c24-15(11-20(33)34)21(35)27-17(10-13-4-2-1-3-5-13)23(37)26-16(7-9-19(31)32)22(36)25-14(12-28)6-8-18(29)30/h1-5,12,14-17H,6-11,24H2,(H,25,36)(H,26,37)(H,27,35)(H,29,30)(H,31,32)(H,33,34)/t14-,15-,16-,17-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 522.51 g/mol, XLogP of -1.59, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123323060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).