2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

C18H31N5O9 — CID 18746342

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

About 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18746342) has the molecular formula C18H31N5O9 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
PubChem CID18746342
Molecular FormulaC18H31N5O9
Molecular Weight461.47 g/mol
Exact Mass461.21
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C18H31N5O9/c1-4-7(2)14(18(31)32)23-16(29)9(5-11(19)25)21-15(28)10(6-12(26)27)22-17(30)13(20)8(3)24/h7-10,13-14,24H,4-6,20H2,1-3H3,(H2,19,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32)
InChIKeyIMWDUNMSYPFIOP-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-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 19940506
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18746204
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18746091
3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18745971
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18501731
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18233443
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18221654
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18224227
(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 145458048
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18746164
(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 145453524

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18746342) is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is IMWDUNMSYPFIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O9/c1-4-7(2)14(18(31)32)23-16(29)9(5-11(19)25)21-15(28)10(6-12(26)27)22-17(30)13(20)8(3)24/h7-10,13-14,24H,4-6,20H2,1-3H3,(H2,19,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic 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-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18746342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).