methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate

C19H34N2O4 — CID 41263616

IUPACmethyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)CC(=O)N1CCCCCC1
InChIInChI=1S/C19H34N2O4/c1-14(2)11-16(19(24)25-4)20-17(22)12-15(3)13-18(23)21-9-7-5-6-8-10-21/h14-16H,5-13H2,1-4H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyYGCMIDXQSAYOFG-CVEARBPZSA-N
MW354.49 g/mol
LogP2.51
Rot. Bonds8

About methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate (PubChem CID 41263616) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate
PubChem CID41263616
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Namemethyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)CC(=O)N1CCCCCC1
InChIInChI=1S/C19H34N2O4/c1-14(2)11-16(19(24)25-4)20-17(22)12-15(3)13-18(23)21-9-7-5-6-8-10-21/h14-16H,5-13H2,1-4H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyYGCMIDXQSAYOFG-CVEARBPZSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
CID 81076154
methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
CID 114875725
5-(azocan-1-yl)-3-methyl-5-oxopentanoic acid
CID 62964849
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate
CID 103954820
methyl (2R)-4-methyl-2-[[(3R)-3-methyl-5-(4-methylanilino)-5-oxopentanoyl]amino]pentanoate
CID 7321915
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
4-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 81070855
(3R)-3-methyl-1-piperidin-1-ylpentan-1-one
CID 174011715
methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate
CID 175966410
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate (CID 41263616) is methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)CC(=O)N1CCCCCC1.
What is the InChIKey of methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate?
The InChIKey is YGCMIDXQSAYOFG-CVEARBPZSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-14(2)11-16(19(24)25-4)20-17(22)12-15(3)13-18(23)21-9-7-5-6-8-10-21/h14-16H,5-13H2,1-4H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate has a molecular weight of 354.49 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 41263616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).