(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

C12H20N4O7 — CID 145453522

IUPAC(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20N4O7/c1-5(13)10(20)16-7(4-8(14)17)11(21)15-6(12(22)23)2-3-9(18)19/h5-7H,2-4,13H2,1H3,(H2,14,17)(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t5-,6-,7-/m0/s1
InChIKeyPXKLCFFSVLKOJM-ACZMJKKPSA-N
MW332.31 g/mol
LogP-2.87
Rot. Bonds10

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 145453522) has the molecular formula C12H20N4O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
PubChem CID145453522
Molecular FormulaC12H20N4O7
Molecular Weight332.31 g/mol
Exact Mass332.13
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20N4O7/c1-5(13)10(20)16-7(4-8(14)17)11(21)15-6(12(22)23)2-3-9(18)19/h5-7H,2-4,13H2,1H3,(H2,14,17)(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t5-,6-,7-/m0/s1
InChIKeyPXKLCFFSVLKOJM-ACZMJKKPSA-N
XLogP-2.87
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.31
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18233439
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18233679
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18234616
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233579
5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234627
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18235072
5-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18218348
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234613
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18235033
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
5-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18233680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (CID 145453522) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
The InChIKey is PXKLCFFSVLKOJM-ACZMJKKPSA-N. The full InChI is InChI=1S/C12H20N4O7/c1-5(13)10(20)16-7(4-8(14)17)11(21)15-6(12(22)23)2-3-9(18)19/h5-7H,2-4,13H2,1H3,(H2,14,17)(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t5-,6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 332.31 g/mol, XLogP of -2.87, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145453522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).