(2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid

C22H24N2O3 — CID 135331379

IUPAC(2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H24N2O3/c25-21(26)19(12-14-6-2-1-3-7-14)23-22(27)24-20-17-10-4-8-15(17)13-16-9-5-11-18(16)20/h1-3,6-7,13,19H,4-5,8-12H2,(H,25,26)(H2,23,24,27)/t19-/m0/s1
InChIKeyBBJMDKSFTMIZCM-IBGZPJMESA-N
MW364.44 g/mol
LogP3.48
Rot. Bonds5

About (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid

(2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 135331379) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID135331379
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name(2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H24N2O3/c25-21(26)19(12-14-6-2-1-3-7-14)23-22(27)24-20-17-10-4-8-15(17)13-16-9-5-11-18(16)20/h1-3,6-7,13,19H,4-5,8-12H2,(H,25,26)(H2,23,24,27)/t19-/m0/s1
InChIKeyBBJMDKSFTMIZCM-IBGZPJMESA-N
XLogP3.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid with MolForge

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Related Compounds

(S)-3-[3''-(3-Propyl-ureido)-biphenyl-4-yl]-2-ureido-propionic acid
CID 44266898
(S)-2-Ethoxycarbonylamino-3-[3''-(3-propyl-ureido)-biphenyl-4-yl]-propionic acid
CID 44266954
(2S)-2-(cyclopentyloxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266974
(2S)-2-(benzylcarbamoylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266978
N-(naphthalen-1-ylcarbamoyl)phenylalanine
CID 4325650
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate
CID 135331060
methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
CID 135331242
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)acetate
CID 146503703
methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
CID 146503710
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146503750
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146503681
2-(1,2,3,5,6,7-Hexahydro-s-indacen-4-ylcarbamoylamino)acetic acid
CID 146503716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid (CID 135331379) is (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid is O=C(Nc1c2c(cc3c1CCC3)CCC2)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is BBJMDKSFTMIZCM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O3/c25-21(26)19(12-14-6-2-1-3-7-14)23-22(27)24-20-17-10-4-8-15(17)13-16-9-5-11-18(16)20/h1-3,6-7,13,19H,4-5,8-12H2,(H,25,26)(H2,23,24,27)/t19-/m0/s1.
What are the key properties of (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid?
(2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 364.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 135331379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).