(2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C16H29N3O2 — CID 129208079

IUPAC(2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC[C@H]1CC=C(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C16H29N3O2/c1-5-12-6-8-13(9-7-12)19-15(20)11(4)18-16(21)14(17)10(2)3/h8,10-12,14H,5-7,9,17H2,1-4H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1
InChIKeyGDEPGFCRSWMSOC-OBJOEFQTSA-N
MW295.43 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 129208079) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID129208079
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC[C@H]1CC=C(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C16H29N3O2/c1-5-12-6-8-13(9-7-12)19-15(20)11(4)18-16(21)14(17)10(2)3/h8,10-12,14H,5-7,9,17H2,1-4H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1
InChIKeyGDEPGFCRSWMSOC-OBJOEFQTSA-N
XLogP1.68
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 129208079) is (2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is CC[C@H]1CC=C(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)CC1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is GDEPGFCRSWMSOC-OBJOEFQTSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-5-12-6-8-13(9-7-12)19-15(20)11(4)18-16(21)14(17)10(2)3/h8,10-12,14H,5-7,9,17H2,1-4H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 295.43 g/mol, XLogP of 1.68, 6 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-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 129208079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).