(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

C22H39N3O6S — CID 14181590

IUPAC(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C22H39N3O6S/c1-22(2,3)31-21(30)23-13-8-7-11-16(24-18(26)15-9-5-6-10-15)19(27)25-17(20(28)29)12-14-32-4/h15-17H,5-14H2,1-4H3,(H,23,30)(H,24,26)(H,25,27)(H,28,29)/t16-,17-/m0/s1
InChIKeyABIMGBSKVWHFFX-IRXDYDNUSA-N
MW473.64 g/mol
LogP2.68
Rot. Bonds13

About (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 14181590) has the molecular formula C22H39N3O6S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID14181590
Molecular FormulaC22H39N3O6S
Molecular Weight473.64 g/mol
Exact Mass473.26
IUPAC Name(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C22H39N3O6S/c1-22(2,3)31-21(30)23-13-8-7-11-16(24-18(26)15-9-5-6-10-15)19(27)25-17(20(28)29)12-14-32-4/h15-17H,5-14H2,1-4H3,(H,23,30)(H,24,26)(H,25,27)(H,28,29)/t16-,17-/m0/s1
InChIKeyABIMGBSKVWHFFX-IRXDYDNUSA-N
XLogP2.68
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 14181590) is (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ABIMGBSKVWHFFX-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H39N3O6S/c1-22(2,3)31-21(30)23-13-8-7-11-16(24-18(26)15-9-5-6-10-15)19(27)25-17(20(28)29)12-14-32-4/h15-17H,5-14H2,1-4H3,(H,23,30)(H,24,26)(H,25,27)(H,28,29)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 473.64 g/mol, XLogP of 2.68, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 14181590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).