(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide

C18H35N3O2 — CID 10758455

IUPAC(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H35N3O2/c1-4-5-11-20-17(22)15(12-14-9-7-6-8-10-14)21-18(23)16(19)13(2)3/h13-16H,4-12,19H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1
InChIKeyZTVNDFOOMBMSCA-HOTGVXAUSA-N
MW325.50 g/mol
LogP2.34
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 10758455) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID10758455
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H35N3O2/c1-4-5-11-20-17(22)15(12-14-9-7-6-8-10-14)21-18(23)16(19)13(2)3/h13-16H,4-12,19H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1
InChIKeyZTVNDFOOMBMSCA-HOTGVXAUSA-N
XLogP2.34
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide (CID 10758455) is (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide is CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is ZTVNDFOOMBMSCA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-4-5-11-20-17(22)15(12-14-9-7-6-8-10-14)21-18(23)16(19)13(2)3/h13-16H,4-12,19H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 325.50 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10758455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).