(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

C12H21N3O6 — CID 91974550

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

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 91974550) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID91974550
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-5(2)9(12(20)21)15-11(19)7(4-8(16)17)14-10(18)6(3)13/h5-7,9H,4,13H2,1-3H3,(H,14,18)(H,15,19)(H,16,17)(H,20,21)/t6-,7-,9?/m0/s1
InChIKeyIKKVASZHTMKJIR-ASLNEKEESA-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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid with MolForge

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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 (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 91974550) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is IKKVASZHTMKJIR-ASLNEKEESA-N. The full InChI is InChI=1S/C12H21N3O6/c1-5(2)9(12(20)21)15-11(19)7(4-8(16)17)14-10(18)6(3)13/h5-7,9H,4,13H2,1-3H3,(H,14,18)(H,15,19)(H,16,17)(H,20,21)/t6-,7-,9?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic 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 (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 91974550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).