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

C12H22N4O7 — CID 18745403

IUPAC2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N4O7/c1-5(15-12(23)9(13)6(2)18)10(21)16-7(4-17)11(22)14-3-8(19)20/h5-7,9,17-18H,3-4,13H2,1-2H3,(H,14,22)(H,15,23)(H,16,21)(H,19,20)
InChIKeyONNUYQKVKLYSID-UHFFFAOYSA-N
MW334.33 g/mol
LogP-4.12
Rot. Bonds9

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

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 18745403) has the molecular formula C12H22N4O7 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
PubChem CID18745403
Molecular FormulaC12H22N4O7
Molecular Weight334.33 g/mol
Exact Mass334.15
IUPAC Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N4O7/c1-5(15-12(23)9(13)6(2)18)10(21)16-7(4-17)11(22)14-3-8(19)20/h5-7,9,17-18H,3-4,13H2,1-2H3,(H,14,22)(H,15,23)(H,16,21)(H,19,20)
InChIKeyONNUYQKVKLYSID-UHFFFAOYSA-N
XLogP-4.12
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.33
LogP ≤ 5-4.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 19941959
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
CID 18500909
2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18745144
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18751384
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18743107
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18297703
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 56960444
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18745124
3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18745962
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18751094
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145458197
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87620003

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid (CID 18745403) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid is CC(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid?
The InChIKey is ONNUYQKVKLYSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O7/c1-5(15-12(23)9(13)6(2)18)10(21)16-7(4-17)11(22)14-3-8(19)20/h5-7,9,17-18H,3-4,13H2,1-2H3,(H,14,22)(H,15,23)(H,16,21)(H,19,20).
What are the key properties of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid?
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 334.33 g/mol, XLogP of -4.12, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 18745403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).