(3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C12H21N3O6 — CID 118736097

IUPAC(3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(2)3-8(12(21)14-5-10(18)19)15-11(20)7(13)4-9(16)17/h6-8H,3-5,13H2,1-2H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyAYFVRYXNDHBECD-YUMQZZPRSA-N
MW303.32 g/mol
LogP-1.48
Rot. Bonds9

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

(3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118736097) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID118736097
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(2)3-8(12(21)14-5-10(18)19)15-11(20)7(13)4-9(16)17/h6-8H,3-5,13H2,1-2H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyAYFVRYXNDHBECD-YUMQZZPRSA-N
XLogP-1.48
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 118736097) is (3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is AYFVRYXNDHBECD-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-6(2)3-8(12(21)14-5-10(18)19)15-11(20)7(13)4-9(16)17/h6-8H,3-5,13H2,1-2H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 303.32 g/mol, XLogP of -1.48, 9 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-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118736097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).