(2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid

C16H20N2O3 — CID 104898576

IUPAC(2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid
SMILESNC1C2CCC(C2)C1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H20N2O3/c17-13-11-7-6-10(8-11)12(13)15(19)18-14(16(20)21)9-4-2-1-3-5-9/h1-5,10-14H,6-8,17H2,(H,18,19)(H,20,21)/t10?,11?,12?,13?,14-/m0/s1
InChIKeyPFNJLCYAVPAAPW-JVUSGKFHSA-N
MW288.35 g/mol
LogP1.30
Rot. Bonds4

About (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid

(2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid (PubChem CID 104898576) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid
PubChem CID104898576
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid
SMILESNC1C2CCC(C2)C1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H20N2O3/c17-13-11-7-6-10(8-11)12(13)15(19)18-14(16(20)21)9-4-2-1-3-5-9/h1-5,10-14H,6-8,17H2,(H,18,19)(H,20,21)/t10?,11?,12?,13?,14-/m0/s1
InChIKeyPFNJLCYAVPAAPW-JVUSGKFHSA-N
XLogP1.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid (CID 104898576) is (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid is NC1C2CCC(C2)C1C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is PFNJLCYAVPAAPW-JVUSGKFHSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-13-11-7-6-10(8-11)12(13)15(19)18-14(16(20)21)9-4-2-1-3-5-9/h1-5,10-14H,6-8,17H2,(H,18,19)(H,20,21)/t10?,11?,12?,13?,14-/m0/s1.
What are the key properties of (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid?
(2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 288.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 104898576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).