(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate

C9H18N2O4 — CID 7015694

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1
InChIKeyNFDYGNFETJVMSE-BQBZGAKWSA-N
MW218.25 g/mol
LogP-3.13
Rot. Bonds6

About (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate

(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate (PubChem CID 7015694) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate
PubChem CID7015694
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1
InChIKeyNFDYGNFETJVMSE-BQBZGAKWSA-N
XLogP-3.13
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-3.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate (CID 7015694) is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate?
The InChIKey is NFDYGNFETJVMSE-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate has a molecular weight of 218.25 g/mol, XLogP of -3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 7015694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).