(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid

C14H21NO2 — CID 66666559

IUPAC(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
SMILESCC[C@H](CN[C@@H](C)c1ccccc1)CC(=O)O
InChIInChI=1S/C14H21NO2/c1-3-12(9-14(16)17)10-15-11(2)13-7-5-4-6-8-13/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyFPUCWJJKKSIXHQ-RYUDHWBXSA-N
MW235.33 g/mol
LogP2.84
Rot. Bonds7

About (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid

(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid (PubChem CID 66666559) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
PubChem CID66666559
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
SMILESCC[C@H](CN[C@@H](C)c1ccccc1)CC(=O)O
InChIInChI=1S/C14H21NO2/c1-3-12(9-14(16)17)10-15-11(2)13-7-5-4-6-8-13/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyFPUCWJJKKSIXHQ-RYUDHWBXSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-N-(1-phenylethyl)butan-1-amine
CID 43177121
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane
CID 161203732
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409
(4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol
CID 90132701
3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid
CID 103870660
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
(2S)-2-(2-ethylbutylamino)-2-phenylacetic acid
CID 122038582
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1,4-bis(1-phenylethylamino)butane-2,3-diol
CID 20833353
ethyl 3-hydroxy-4-(1-phenylethylamino)butanoate
CID 103230788
3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid
CID 81069615

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid?
The IUPAC name of (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid (CID 66666559) is (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid?
The canonical SMILES for (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid is CC[C@H](CN[C@@H](C)c1ccccc1)CC(=O)O.
What is the InChIKey of (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid?
The InChIKey is FPUCWJJKKSIXHQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-12(9-14(16)17)10-15-11(2)13-7-5-4-6-8-13/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid?
(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 66666559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).