(2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C34H30N2O5 — CID 122366199

IUPAC(2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(COc1cc2ccccc2c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H30N2O5/c37-32(22-41-31-21-25-15-7-8-16-26(25)27-17-9-10-18-28(27)31)35-29(19-23-11-3-1-4-12-23)33(38)36-30(34(39)40)20-24-13-5-2-6-14-24/h1-18,21,29-30H,19-20,22H2,(H,35,37)(H,36,38)(H,39,40)/t29-,30-/m0/s1
InChIKeySADGDTSXCHBUFL-KYJUHHDHSA-N
MW546.62 g/mol
LogP4.91
Rot. Bonds11

About (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 122366199) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID122366199
Molecular FormulaC34H30N2O5
Molecular Weight546.62 g/mol
Exact Mass546.22
IUPAC Name(2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(COc1cc2ccccc2c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H30N2O5/c37-32(22-41-31-21-25-15-7-8-16-26(25)27-17-9-10-18-28(27)31)35-29(19-23-11-3-1-4-12-23)33(38)36-30(34(39)40)20-24-13-5-2-6-14-24/h1-18,21,29-30H,19-20,22H2,(H,35,37)(H,36,38)(H,39,40)/t29-,30-/m0/s1
InChIKeySADGDTSXCHBUFL-KYJUHHDHSA-N
XLogP4.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.91
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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Related Compounds

(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
CID 119366611
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129361394
(2R)-3-phenyl-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096129
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18490161
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909
2-phenanthren-9-yloxy-1-phenylethanone
CID 155105601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 122366199) is (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is O=C(COc1cc2ccccc2c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SADGDTSXCHBUFL-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H30N2O5/c37-32(22-41-31-21-25-15-7-8-16-26(25)27-17-9-10-18-28(27)31)35-29(19-23-11-3-1-4-12-23)33(38)36-30(34(39)40)20-24-13-5-2-6-14-24/h1-18,21,29-30H,19-20,22H2,(H,35,37)(H,36,38)(H,39,40)/t29-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 546.62 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122366199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).