(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid

C25H20N2O2 — CID 162462330

IUPAC(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(-c3cccc4ccc5ccccc5c34)cccc12)C(=O)O
InChIInChI=1S/C25H20N2O2/c26-22(25(28)29)13-17-14-27-24-19(17)8-4-10-21(24)20-9-3-6-16-12-11-15-5-1-2-7-18(15)23(16)20/h1-12,14,22,27H,13,26H2,(H,28,29)/t22-/m0/s1
InChIKeyVWFBTBWVLDOMLW-QFIPXVFZSA-N
MW380.45 g/mol
LogP5.10
Rot. Bonds4

About (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid (PubChem CID 162462330) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
PubChem CID162462330
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(-c3cccc4ccc5ccccc5c34)cccc12)C(=O)O
InChIInChI=1S/C25H20N2O2/c26-22(25(28)29)13-17-14-27-24-19(17)8-4-10-21(24)20-9-3-6-16-12-11-15-5-1-2-7-18(15)23(16)20/h1-12,14,22,27H,13,26H2,(H,28,29)/t22-/m0/s1
InChIKeyVWFBTBWVLDOMLW-QFIPXVFZSA-N
XLogP5.10
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid
CID 172529051
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid
CID 162462308
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
CID 102224703
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
CID 138470175
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid (CID 162462330) is (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2c(-c3cccc4ccc5ccccc5c34)cccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid?
The InChIKey is VWFBTBWVLDOMLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20N2O2/c26-22(25(28)29)13-17-14-27-24-19(17)8-4-10-21(24)20-9-3-6-16-12-11-15-5-1-2-7-18(15)23(16)20/h1-12,14,22,27H,13,26H2,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid has a molecular weight of 380.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 162462330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).