2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

C18H31N5O9 — CID 18253028

IUPAC2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C18H31N5O9/c1-7(2)13(18(31)32)22-16(29)10(4-5-11(20)25)21-17(30)14(8(3)24)23-15(28)9(19)6-12(26)27/h7-10,13-14,24H,4-6,19H2,1-3H3,(H2,20,25)(H,21,30)(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeySTDVMGKEPDVIKA-UHFFFAOYSA-N
MW461.47 g/mol
LogP-3.37
Rot. Bonds14

About 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18253028) has the molecular formula C18H31N5O9 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
PubChem CID18253028
Molecular FormulaC18H31N5O9
Molecular Weight461.47 g/mol
Exact Mass461.21
IUPAC Name2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C18H31N5O9/c1-7(2)13(18(31)32)22-16(29)10(4-5-11(20)25)21-17(30)14(8(3)24)23-15(28)9(19)6-12(26)27/h7-10,13-14,24H,4-6,19H2,1-3H3,(H2,20,25)(H,21,30)(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeySTDVMGKEPDVIKA-UHFFFAOYSA-N
XLogP-3.37
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 5-3.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22658598
5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479101
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18248958
3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247439
5-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22658585
5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22654399
4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22654795
(4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25062888
5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18219731
(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 71351306
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18253095
3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254221

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 18253028) is 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is STDVMGKEPDVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O9/c1-7(2)13(18(31)32)22-16(29)10(4-5-11(20)25)21-17(30)14(8(3)24)23-15(28)9(19)6-12(26)27/h7-10,13-14,24H,4-6,19H2,1-3H3,(H2,20,25)(H,21,30)(H,22,29)(H,23,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 461.47 g/mol, XLogP of -3.37, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18253028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).