(2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid

C34H34N4O4 — CID 166444723

IUPAC(2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid
SMILESCC[C@H](NCc1ccccc1-c1ccc2ccc3ccc(-c4ccccc4CN[C@@H](CC)C(=O)O)nc3c2n1)C(=O)O
InChIInChI=1S/C34H34N4O4/c1-3-27(33(39)40)35-19-23-9-5-7-11-25(23)29-17-15-21-13-14-22-16-18-30(38-32(22)31(21)37-29)26-12-8-6-10-24(26)20-36-28(4-2)34(41)42/h5-18,27-28,35-36H,3-4,19-20H2,1-2H3,(H,39,40)(H,41,42)/t27-,28-/m0/s1
InChIKeyIUUFKXDCZDOLJB-NSOVKSMOSA-N
MW562.67 g/mol
LogP6.02
Rot. Bonds12

About (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid

(2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid (PubChem CID 166444723) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid
PubChem CID166444723
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name(2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid
SMILESCC[C@H](NCc1ccccc1-c1ccc2ccc3ccc(-c4ccccc4CN[C@@H](CC)C(=O)O)nc3c2n1)C(=O)O
InChIInChI=1S/C34H34N4O4/c1-3-27(33(39)40)35-19-23-9-5-7-11-25(23)29-17-15-21-13-14-22-16-18-30(38-32(22)31(21)37-29)26-12-8-6-10-24(26)20-36-28(4-2)34(41)42/h5-18,27-28,35-36H,3-4,19-20H2,1-2H3,(H,39,40)(H,41,42)/t27-,28-/m0/s1
InChIKeyIUUFKXDCZDOLJB-NSOVKSMOSA-N
XLogP6.02
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-quinolin-2-ylphenyl)methyl]propan-2-amine
CID 116645083
2-(2H-tetrazol-5-ylmethylamino)butanoic acid
CID 115353295
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
N-[(2-phenylphenyl)methyl]butan-2-amine
CID 165473157
2-[(2-ethylphenyl)methylamino]-2-phenylacetic acid
CID 62392789
2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
CID 64667971
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 165439104
(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
CID 6543579
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid
CID 13340365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid?
The IUPAC name of (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid (CID 166444723) is (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid?
The canonical SMILES for (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid is CC[C@H](NCc1ccccc1-c1ccc2ccc3ccc(-c4ccccc4CN[C@@H](CC)C(=O)O)nc3c2n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid?
The InChIKey is IUUFKXDCZDOLJB-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-3-27(33(39)40)35-19-23-9-5-7-11-25(23)29-17-15-21-13-14-22-16-18-30(38-32(22)31(21)37-29)26-12-8-6-10-24(26)20-36-28(4-2)34(41)42/h5-18,27-28,35-36H,3-4,19-20H2,1-2H3,(H,39,40)(H,41,42)/t27-,28-/m0/s1.
What are the key properties of (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid?
(2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid has a molecular weight of 562.67 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 166444723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).