(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid

C15H20ClNO4 — CID 61137417

IUPAC(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)Oc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-4-9(2)13(15(19)20)17-14(18)10(3)21-12-8-6-5-7-11(12)16/h5-10,13H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-,10?,13-/m0/s1
InChIKeyZKNKGGWMONPKKO-DZGIZQBRSA-N
MW313.78 g/mol
LogP2.72
Rot. Bonds7

About (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid

(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid (PubChem CID 61137417) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid
PubChem CID61137417
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)Oc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-4-9(2)13(15(19)20)17-14(18)10(3)21-12-8-6-5-7-11(12)16/h5-10,13H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-,10?,13-/m0/s1
InChIKeyZKNKGGWMONPKKO-DZGIZQBRSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 3825551
(2R)-2-[2-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 54990962
(2S)-2-(2-chlorophenoxy)-N-[(1S)-1-phenylpropyl]propanamide
CID 93234576
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61173622
2-[2-(2-chlorophenoxy)propanoylamino]hexanoic acid
CID 43469679
(2S)-2-(2-chlorophenoxy)-N-[(1R)-1-phenylethyl]propanamide
CID 42563640
ethyl 2-[2-(2-chlorophenoxy)propanoylamino]propanoate
CID 47393625
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
N-(1-amino-4-methylpentan-2-yl)-2-(2-chlorophenoxy)propanamide;hydrochloride
CID 119586798
(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61138004
2-(2-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]propanehydrazide
CID 4932286
2-(2-chlorophenoxy)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 43058809

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid (CID 61137417) is (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)Oc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid?
The InChIKey is ZKNKGGWMONPKKO-DZGIZQBRSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-4-9(2)13(15(19)20)17-14(18)10(3)21-12-8-6-5-7-11(12)16/h5-10,13H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-,10?,13-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61137417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).