(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid

C25H20N4O2 — CID 24874502

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H20N4O2/c30-25(31)22(14-17-15-26-20-12-6-4-10-18(17)20)28-24-19-11-5-7-13-21(19)27-23(29-24)16-8-2-1-3-9-16/h1-13,15,22,26H,14H2,(H,30,31)(H,27,28,29)/t22-/m0/s1
InChIKeyKRRIVZRXSXTKQS-QFIPXVFZSA-N
MW408.46 g/mol
LogP4.89
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid (PubChem CID 24874502) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
PubChem CID24874502
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H20N4O2/c30-25(31)22(14-17-15-26-20-12-6-4-10-18(17)20)28-24-19-11-5-7-13-21(19)27-23(29-24)16-8-2-1-3-9-16/h1-13,15,22,26H,14H2,(H,30,31)(H,27,28,29)/t22-/m0/s1
InChIKeyKRRIVZRXSXTKQS-QFIPXVFZSA-N
XLogP4.89
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
CID 91964446
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid
CID 45254944
3-(1H-imidazol-5-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
CID 23761575
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid
CID 45254561
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256702
(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 989880
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 56668521
2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 91965079
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid (CID 24874502) is (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid?
The InChIKey is KRRIVZRXSXTKQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20N4O2/c30-25(31)22(14-17-15-26-20-12-6-4-10-18(17)20)28-24-19-11-5-7-13-21(19)27-23(29-24)16-8-2-1-3-9-16/h1-13,15,22,26H,14H2,(H,30,31)(H,27,28,29)/t22-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid has a molecular weight of 408.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid is sourced from PubChem (CID 24874502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).