(2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C27H42N2O6 — CID 18642229

IUPAC(2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@H]1CCCC1(CCCN)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C27H42N2O6/c1-25(2,3)34-19-12-10-18(11-13-19)17-21(22(30)31)29-24(33)27(15-8-16-28)14-7-9-20(27)23(32)35-26(4,5)6/h10-13,20-21H,7-9,14-17,28H2,1-6H3,(H,29,33)(H,30,31)/t20-,21+,27?/m1/s1
InChIKeyZSOUKGODNHGTKZ-OFTICUHGSA-N
MW490.64 g/mol
LogP3.84
Rot. Bonds10

About (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

(2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 18642229) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID18642229
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name(2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@H]1CCCC1(CCCN)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C27H42N2O6/c1-25(2,3)34-19-12-10-18(11-13-19)17-21(22(30)31)29-24(33)27(15-8-16-28)14-7-9-20(27)23(32)35-26(4,5)6/h10-13,20-21H,7-9,14-17,28H2,1-6H3,(H,29,33)(H,30,31)/t20-,21+,27?/m1/s1
InChIKeyZSOUKGODNHGTKZ-OFTICUHGSA-N
XLogP3.84
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 18642229) is (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CC(C)(C)OC(=O)[C@H]1CCCC1(CCCN)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is ZSOUKGODNHGTKZ-OFTICUHGSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-25(2,3)34-19-12-10-18(11-13-19)17-21(22(30)31)29-24(33)27(15-8-16-28)14-7-9-20(27)23(32)35-26(4,5)6/h10-13,20-21H,7-9,14-17,28H2,1-6H3,(H,29,33)(H,30,31)/t20-,21+,27?/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
(2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 490.64 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 18642229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).