(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C12H23N3O4 — CID 13037664

IUPAC(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-6(2)9(14-8(16)5-13)11(17)15-10(7(3)4)12(18)19/h6-7,9-10H,5,13H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyKSOBNUBCYHGUKH-UWVGGRQHSA-N
MW273.33 g/mol
LogP-0.69
Rot. Bonds7

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 13037664) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID13037664
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-6(2)9(14-8(16)5-13)11(17)15-10(7(3)4)12(18)19/h6-7,9-10H,5,13H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyKSOBNUBCYHGUKH-UWVGGRQHSA-N
XLogP-0.69
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

N-Acetyl-L-leucine
CID 70912
Glycyl-L-leucine
CID 92843
N-Acetyl-D-leucine
CID 1241420
Ala-Val
CID 96799
acetyl-DL-leucine
CID 1995
L-Leucyl-L-alanine
CID 81721
L-leucyl-L-leucine
CID 76807
L-Alanyl-L-leucine
CID 96801
N-Acetylisoleucine
CID 7036275
Val-Ser
CID 6992640
Ser-Leu
CID 7015695
Ala-Ile
CID 7408079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 13037664) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is KSOBNUBCYHGUKH-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-6(2)9(14-8(16)5-13)11(17)15-10(7(3)4)12(18)19/h6-7,9-10H,5,13H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 13037664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).