(4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid

C18H31N3O5 — CID 57213445

IUPAC(4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid
SMILESC[C@H](N)C(=O)C(CN)(C(=O)O)C(=O)[C@H](C)NC(=O)CCC1CCCCC1
InChIInChI=1S/C18H31N3O5/c1-11(20)15(23)18(10-19,17(25)26)16(24)12(2)21-14(22)9-8-13-6-4-3-5-7-13/h11-13H,3-10,19-20H2,1-2H3,(H,21,22)(H,25,26)/t11-,12-,18?/m0/s1
InChIKeyIQOHRWZNHIUOLN-WOWAASLYSA-N
MW369.46 g/mol
LogP0.37
Rot. Bonds10

About (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid

(4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid (PubChem CID 57213445) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid
PubChem CID57213445
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name(4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid
SMILESC[C@H](N)C(=O)C(CN)(C(=O)O)C(=O)[C@H](C)NC(=O)CCC1CCCCC1
InChIInChI=1S/C18H31N3O5/c1-11(20)15(23)18(10-19,17(25)26)16(24)12(2)21-14(22)9-8-13-6-4-3-5-7-13/h11-13H,3-10,19-20H2,1-2H3,(H,21,22)(H,25,26)/t11-,12-,18?/m0/s1
InChIKeyIQOHRWZNHIUOLN-WOWAASLYSA-N
XLogP0.37
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid?
The IUPAC name of (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid (CID 57213445) is (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid.
What is the SMILES notation for (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid?
The canonical SMILES for (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid is C[C@H](N)C(=O)C(CN)(C(=O)O)C(=O)[C@H](C)NC(=O)CCC1CCCCC1.
What is the InChIKey of (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid?
The InChIKey is IQOHRWZNHIUOLN-WOWAASLYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-11(20)15(23)18(10-19,17(25)26)16(24)12(2)21-14(22)9-8-13-6-4-3-5-7-13/h11-13H,3-10,19-20H2,1-2H3,(H,21,22)(H,25,26)/t11-,12-,18?/m0/s1.
What are the key properties of (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid?
(4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid has a molecular weight of 369.46 g/mol, XLogP of 0.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(aminomethyl)-2-[(2S)-2-aminopropanoyl]-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid is sourced from PubChem (CID 57213445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).