(2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid

C19H19N3O3 — CID 46704417

IUPAC(2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
SMILESCc1nc2ccccc2c2ccc(C[C@H](NC(=O)CN)C(=O)O)cc12
InChIInChI=1S/C19H19N3O3/c1-11-15-8-12(9-17(19(24)25)22-18(23)10-20)6-7-13(15)14-4-2-3-5-16(14)21-11/h2-8,17H,9-10,20H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1
InChIKeyDWNIWEVVODTABG-KRWDZBQOSA-N
MW337.38 g/mol
LogP1.77
Rot. Bonds5

About (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid

(2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid (PubChem CID 46704417) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
PubChem CID46704417
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
SMILESCc1nc2ccccc2c2ccc(C[C@H](NC(=O)CN)C(=O)O)cc12
InChIInChI=1S/C19H19N3O3/c1-11-15-8-12(9-17(19(24)25)22-18(23)10-20)6-7-13(15)14-4-2-3-5-16(14)21-11/h2-8,17H,9-10,20H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1
InChIKeyDWNIWEVVODTABG-KRWDZBQOSA-N
XLogP1.77
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid (CID 46704417) is (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid is Cc1nc2ccccc2c2ccc(C[C@H](NC(=O)CN)C(=O)O)cc12.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
The InChIKey is DWNIWEVVODTABG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-11-15-8-12(9-17(19(24)25)22-18(23)10-20)6-7-13(15)14-4-2-3-5-16(14)21-11/h2-8,17H,9-10,20H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
(2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid is sourced from PubChem (CID 46704417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).