5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

C18H29N5O11 — CID 18747195

IUPAC5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H29N5O11/c1-7(24)14(20)17(32)22-9(3-5-13(28)29)15(30)21-8(2-4-12(26)27)16(31)23-10(18(33)34)6-11(19)25/h7-10,14,24H,2-6,20H2,1H3,(H2,19,25)(H,21,30)(H,22,32)(H,23,31)(H,26,27)(H,28,29)(H,33,34)
InChIKeyOEIWOJMGFQSGJG-UHFFFAOYSA-N
MW491.45 g/mol
LogP-4.16
Rot. Bonds16

About 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18747195) has the molecular formula C18H29N5O11 and a molecular weight of 491.45 g/mol. Its IUPAC name is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
PubChem CID18747195
Molecular FormulaC18H29N5O11
Molecular Weight491.45 g/mol
Exact Mass491.19
IUPAC Name5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H29N5O11/c1-7(24)14(20)17(32)22-9(3-5-13(28)29)15(30)21-8(2-4-12(26)27)16(31)23-10(18(33)34)6-11(19)25/h7-10,14,24H,2-6,20H2,1H3,(H2,19,25)(H,21,30)(H,22,32)(H,23,31)(H,26,27)(H,28,29)(H,33,34)
InChIKeyOEIWOJMGFQSGJG-UHFFFAOYSA-N
XLogP-4.16
TPSA288.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 5-4.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18745998
5-[[5-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoic acid
CID 18747215
5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoic acid
CID 18747294
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18749989
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18747158
(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 175735307
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18749195
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18745920
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18751126
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18234616
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18224284
4-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18750009

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (CID 18747195) is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is CC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is OEIWOJMGFQSGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O11/c1-7(24)14(20)17(32)22-9(3-5-13(28)29)15(30)21-8(2-4-12(26)27)16(31)23-10(18(33)34)6-11(19)25/h7-10,14,24H,2-6,20H2,1H3,(H2,19,25)(H,21,30)(H,22,32)(H,23,31)(H,26,27)(H,28,29)(H,33,34).
What are the key properties of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 491.45 g/mol, XLogP of -4.16, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18747195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).