propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate

C12H24N2O3 — CID 119326001

IUPACpropan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)OC(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)6-10(12(16)17-8(3)4)14-11(15)9(5)13/h7-10H,6,13H2,1-5H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyIQEMGDZAWCEDHF-UWVGGRQHSA-N
MW244.33 g/mol
LogP0.82
Rot. Bonds6

About propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate

propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate (PubChem CID 119326001) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate
PubChem CID119326001
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)OC(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)6-10(12(16)17-8(3)4)14-11(15)9(5)13/h7-10H,6,13H2,1-5H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyIQEMGDZAWCEDHF-UWVGGRQHSA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate
CID 119787715
propan-2-yl (2S)-4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoate;hydrochloride
CID 119787714
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18218333
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18236614

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate (CID 119326001) is propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate?
The InChIKey is IQEMGDZAWCEDHF-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-7(2)6-10(12(16)17-8(3)4)14-11(15)9(5)13/h7-10H,6,13H2,1-5H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate?
propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate has a molecular weight of 244.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 119326001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).