(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C12H21N3O6 — CID 57339430

IUPAC(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-5(2)9(11(19)14-6(3)12(20)21)15-10(18)7(13)4-8(16)17/h5-7,9H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)/t6-,7-,9-/m0/s1
InChIKeyXWKBWZXGNXTDKY-ZKWXMUAHSA-N
MW303.32 g/mol
LogP-1.48
Rot. Bonds8

About (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 57339430) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID57339430
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-5(2)9(11(19)14-6(3)12(20)21)15-10(18)7(13)4-8(16)17/h5-7,9H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)/t6-,7-,9-/m0/s1
InChIKeyXWKBWZXGNXTDKY-ZKWXMUAHSA-N
XLogP-1.48
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-Acetylaspartylglutamic acid
CID 188803
Ala-Val
CID 96799
Val-Ala
CID 6992638
ZY-15106
CID 71120
L-Valyl-L-valine
CID 107475
Leucyl-Asparagine
CID 4128305
Ile-Asp
CID 14304554
Aspartylleucine
CID 332962
Aspartylglycine
CID 151148
N-Acetylasparagine
CID 99715
(3S)-3-amino-3-((carboxymethyl)carbamoyl)propanoic acid
CID 302429
Glycyl-L-asparagine
CID 99282

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 57339430) is (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XWKBWZXGNXTDKY-ZKWXMUAHSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-5(2)9(11(19)14-6(3)12(20)21)15-10(18)7(13)4-8(16)17/h5-7,9H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)/t6-,7-,9-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 303.32 g/mol, XLogP of -1.48, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 57339430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).