4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C15H24N4O10 — CID 18248799

IUPAC4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O10/c1-6(15(28)29)17-14(27)9(5-20)19-13(26)8(2-3-10(21)22)18-12(25)7(16)4-11(23)24/h6-9,20H,2-5,16H2,1H3,(H,17,27)(H,18,25)(H,19,26)(H,21,22)(H,23,24)(H,28,29)
InChIKeyNWGZRFKGXUJXNB-UHFFFAOYSA-N
MW420.38 g/mol
LogP-3.80
Rot. Bonds13

About 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18248799) has the molecular formula C15H24N4O10 and a molecular weight of 420.38 g/mol. Its IUPAC name is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18248799
Molecular FormulaC15H24N4O10
Molecular Weight420.38 g/mol
Exact Mass420.15
IUPAC Name4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O10/c1-6(15(28)29)17-14(27)9(5-20)19-13(26)8(2-3-10(21)22)18-12(25)7(16)4-11(23)24/h6-9,20H,2-5,16H2,1H3,(H,17,27)(H,18,25)(H,19,26)(H,21,22)(H,23,24)(H,28,29)
InChIKeyNWGZRFKGXUJXNB-UHFFFAOYSA-N
XLogP-3.80
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 5-3.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264739
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18250596
3-amino-4-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 23058113
4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704499
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18252554
5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
CID 18248719
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252989
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22652195
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264447
3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248899
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 134825409
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18262759

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18248799) is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is NWGZRFKGXUJXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O10/c1-6(15(28)29)17-14(27)9(5-20)19-13(26)8(2-3-10(21)22)18-12(25)7(16)4-11(23)24/h6-9,20H,2-5,16H2,1H3,(H,17,27)(H,18,25)(H,19,26)(H,21,22)(H,23,24)(H,28,29).
What are the key properties of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 420.38 g/mol, XLogP of -3.80, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18248799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).