2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid

C13H23N5O7 — CID 18745144

IUPAC2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C13H23N5O7/c1-5(17-13(25)10(15)6(2)19)11(23)18-7(3-8(14)20)12(24)16-4-9(21)22/h5-7,10,19H,3-4,15H2,1-2H3,(H2,14,20)(H,16,24)(H,17,25)(H,18,23)(H,21,22)
InChIKeyXNKFMFIZDKWYMH-UHFFFAOYSA-N
MW361.36 g/mol
LogP-4.24
Rot. Bonds10

About 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid

2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 18745144) has the molecular formula C13H23N5O7 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
PubChem CID18745144
Molecular FormulaC13H23N5O7
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C13H23N5O7/c1-5(17-13(25)10(15)6(2)19)11(23)18-7(3-8(14)20)12(24)16-4-9(21)22/h5-7,10,19H,3-4,15H2,1-2H3,(H2,14,20)(H,16,24)(H,17,25)(H,18,23)(H,21,22)
InChIKeyXNKFMFIZDKWYMH-UHFFFAOYSA-N
XLogP-4.24
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 5-4.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18745962
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 19941702
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
CID 18745403
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18749934
2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18254533
2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetic acid
CID 18218293
2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18484799
2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 175765078
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18745124
2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 176992724
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 22658506

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid (CID 18745144) is 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid is CC(NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is XNKFMFIZDKWYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O7/c1-5(17-13(25)10(15)6(2)19)11(23)18-7(3-8(14)20)12(24)16-4-9(21)22/h5-7,10,19H,3-4,15H2,1-2H3,(H2,14,20)(H,16,24)(H,17,25)(H,18,23)(H,21,22).
What are the key properties of 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid?
2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 361.36 g/mol, XLogP of -4.24, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 18745144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).