(3S)-7-amino-3-phenylheptanoic acid

C13H19NO2 — CID 70002010

IUPAC(3S)-7-amino-3-phenylheptanoic acid
SMILESNCCCC[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c14-9-5-4-8-12(10-13(15)16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16)/t12-/m0/s1
InChIKeyWGMRXAODXZUSCX-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.37
Rot. Bonds7

About (3S)-7-amino-3-phenylheptanoic acid

(3S)-7-amino-3-phenylheptanoic acid (PubChem CID 70002010) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3S)-7-amino-3-phenylheptanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-phenylheptanoic acid
PubChem CID70002010
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3S)-7-amino-3-phenylheptanoic acid
SMILESNCCCC[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c14-9-5-4-8-12(10-13(15)16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16)/t12-/m0/s1
InChIKeyWGMRXAODXZUSCX-LBPRGKRZSA-N
XLogP2.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
(3R)-3,5-diphenylpentanoic acid
CID 821797
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
(5-amino-1-phenylpentyl)carbamic acid
CID 121416369
2-phenylpentane-1,5-diamine
CID 22770284
4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid
CID 70116294
5-phenylnonanedioic acid
CID 54103206
3-phenylheptanamide
CID 91447364
ethane;3-phenylpentanoic acid
CID 142147200
1,1-diamino-4-phenylhexadecan-2-one
CID 70443579
(4-amino-1-phenylbutyl)carbamic acid
CID 121416370

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-phenylheptanoic acid?
The IUPAC name of (3S)-7-amino-3-phenylheptanoic acid (CID 70002010) is (3S)-7-amino-3-phenylheptanoic acid.
What is the SMILES notation for (3S)-7-amino-3-phenylheptanoic acid?
The canonical SMILES for (3S)-7-amino-3-phenylheptanoic acid is NCCCC[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-7-amino-3-phenylheptanoic acid?
The InChIKey is WGMRXAODXZUSCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c14-9-5-4-8-12(10-13(15)16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-7-amino-3-phenylheptanoic acid?
(3S)-7-amino-3-phenylheptanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-phenylheptanoic acid is sourced from PubChem (CID 70002010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).