methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate

C9H18N2O3 — CID 14462153

IUPACmethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C9H18N2O3/c1-5(2)7(9(13)14-4)11-8(12)6(3)10/h5-7H,10H2,1-4H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyHFERNNXIGSVLPO-BQBZGAKWSA-N
MW202.25 g/mol
LogP-0.35
Rot. Bonds4

About methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate (PubChem CID 14462153) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate
PubChem CID14462153
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Namemethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C9H18N2O3/c1-5(2)7(9(13)14-4)11-8(12)6(3)10/h5-7H,10H2,1-4H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyHFERNNXIGSVLPO-BQBZGAKWSA-N
XLogP-0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate (CID 14462153) is methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate?
The InChIKey is HFERNNXIGSVLPO-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-5(2)7(9(13)14-4)11-8(12)6(3)10/h5-7H,10H2,1-4H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate has a molecular weight of 202.25 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 14462153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).