(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid

C16H23NO3 — CID 120510622

IUPAC(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(OCC2CC2)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)15(16(18)19)17-9-12-5-7-14(8-6-12)20-10-13-3-4-13/h5-8,11,13,15,17H,3-4,9-10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyCVJNWHPPSDFTIF-HNNXBMFYSA-N
MW277.36 g/mol
LogP2.67
Rot. Bonds8

About (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid

(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 120510622) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid
PubChem CID120510622
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(OCC2CC2)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)15(16(18)19)17-9-12-5-7-14(8-6-12)20-10-13-3-4-13/h5-8,11,13,15,17H,3-4,9-10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyCVJNWHPPSDFTIF-HNNXBMFYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]propanamide
CID 10490793
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-2-phenylacetic acid
CID 120511834
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 66528504
ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate
CID 118176607
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
1-[4-(cyclopropylmethoxy)phenyl]-N-methoxymethanamine
CID 117296328
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
methyl 4-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 59134632
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid (CID 120510622) is (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1ccc(OCC2CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is CVJNWHPPSDFTIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)15(16(18)19)17-9-12-5-7-14(8-6-12)20-10-13-3-4-13/h5-8,11,13,15,17H,3-4,9-10H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).