(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C12H20N4O8 — CID 25125736

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20N4O8/c13-5(3-8(14)18)10(21)16-7(4-17)11(22)15-6(12(23)24)1-2-9(19)20/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,22)(H,16,21)(H,19,20)(H,23,24)/t5-,6-,7-/m0/s1
InChIKeyGZXOUBTUAUAVHD-ACZMJKKPSA-N
MW348.31 g/mol
LogP-3.90
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 25125736) has the molecular formula C12H20N4O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID25125736
Molecular FormulaC12H20N4O8
Molecular Weight348.31 g/mol
Exact Mass348.13
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20N4O8/c13-5(3-8(14)18)10(21)16-7(4-17)11(22)15-6(12(23)24)1-2-9(19)20/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,22)(H,16,21)(H,19,20)(H,23,24)/t5-,6-,7-/m0/s1
InChIKeyGZXOUBTUAUAVHD-ACZMJKKPSA-N
XLogP-3.90
TPSA222.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 5-3.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-3-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-2-[[(2R)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 175714752
2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
CID 18218179
2-[[4-amino-2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22654119
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18252554
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18743202
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18220801
5-amino-2-[[4-amino-2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22654120
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 175735388
2-[[4-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]butanoyl]amino]butanedioic acid
CID 22653378
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18482879
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22653720
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 25125736) is (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is NC(=O)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is GZXOUBTUAUAVHD-ACZMJKKPSA-N. The full InChI is InChI=1S/C12H20N4O8/c13-5(3-8(14)18)10(21)16-7(4-17)11(22)15-6(12(23)24)1-2-9(19)20/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,22)(H,16,21)(H,19,20)(H,23,24)/t5-,6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 348.31 g/mol, XLogP of -3.90, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 25125736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).