(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

C12H18N4O9 — CID 25002196

IUPAC(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N4O9/c13-4(1-8(18)19)10(22)15-5(2-7(14)17)11(23)16-6(12(24)25)3-9(20)21/h4-6H,1-3,13H2,(H2,14,17)(H,15,22)(H,16,23)(H,18,19)(H,20,21)(H,24,25)/t4-,5-,6-/m0/s1
InChIKeyQRULNKJGYQQZMW-ZLUOBGJFSA-N
MW362.30 g/mol
LogP-3.81
Rot. Bonds11

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 25002196) has the molecular formula C12H18N4O9 and a molecular weight of 362.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
PubChem CID25002196
Molecular FormulaC12H18N4O9
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N4O9/c13-4(1-8(18)19)10(22)15-5(2-7(14)17)11(23)16-6(12(24)25)3-9(20)21/h4-6H,1-3,13H2,(H2,14,17)(H,15,22)(H,16,23)(H,18,19)(H,20,21)(H,24,25)/t4-,5-,6-/m0/s1
InChIKeyQRULNKJGYQQZMW-ZLUOBGJFSA-N
XLogP-3.81
TPSA239.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.30
LogP ≤ 5-3.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

4-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22653337
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
(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
4-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18247405
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248183
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22703286
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22653358
4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22653277
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18252951
5-amino-2-[[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18247349
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18247825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 25002196) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is NC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is QRULNKJGYQQZMW-ZLUOBGJFSA-N. The full InChI is InChI=1S/C12H18N4O9/c13-4(1-8(18)19)10(22)15-5(2-7(14)17)11(23)16-6(12(24)25)3-9(20)21/h4-6H,1-3,13H2,(H2,14,17)(H,15,22)(H,16,23)(H,18,19)(H,20,21)(H,24,25)/t4-,5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 362.30 g/mol, XLogP of -3.81, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 25002196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).