methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate

C12H24N2O3 — CID 61164140

IUPACmethyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate
SMILESCC[C@H](C)[C@H](N)C(=O)N(CC(=O)OC)C(C)C
InChIInChI=1S/C12H24N2O3/c1-6-9(4)11(13)12(16)14(8(2)3)7-10(15)17-5/h8-9,11H,6-7,13H2,1-5H3/t9-,11-/m0/s1
InChIKeyIPBRTCACGUQWRM-ONGXEEELSA-N
MW244.33 g/mol
LogP0.77
Rot. Bonds6

About methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate

methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate (PubChem CID 61164140) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate
PubChem CID61164140
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate
SMILESCC[C@H](C)[C@H](N)C(=O)N(CC(=O)OC)C(C)C
InChIInChI=1S/C12H24N2O3/c1-6-9(4)11(13)12(16)14(8(2)3)7-10(15)17-5/h8-9,11H,6-7,13H2,1-5H3/t9-,11-/m0/s1
InChIKeyIPBRTCACGUQWRM-ONGXEEELSA-N
XLogP0.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Leu-Gly
CID 97364
IV
CID 435949
Ile-Val
CID 449407
Leucylglycine
CID 79070
Isoleucylglycine
CID 342532
LL dipeptide zwitterion
CID 6992072
Leucyl-leucine-methyl ester
CID 7016877
2-[(2-Amino-3-methylpentanoyl)amino]propanoic acid
CID 5246010
CID 7408078
CID 7408078
(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate
CID 6992295
2-[(2-Azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate
CID 23274590
CID 6992637
CID 6992637

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate (CID 61164140) is methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate is CC[C@H](C)[C@H](N)C(=O)N(CC(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate?
The InChIKey is IPBRTCACGUQWRM-ONGXEEELSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-6-9(4)11(13)12(16)14(8(2)3)7-10(15)17-5/h8-9,11H,6-7,13H2,1-5H3/t9-,11-/m0/s1.
What are the key properties of methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate?
methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate has a molecular weight of 244.33 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 61164140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).