tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C20H37N3O5 — CID 54093703

IUPACtert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H37N3O5/c1-11(2)10-15(14(6)24)22-17(25)13(5)21-18(26)16(12(3)4)23-19(27)28-20(7,8)9/h11-13,15-16H,10H2,1-9H3,(H,21,26)(H,22,25)(H,23,27)/t13-,15-,16-/m0/s1
InChIKeyFSFLCCNFINLGQY-BPUTZDHNSA-N
MW399.53 g/mol
LogP2.16
Rot. Bonds9

About tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 54093703) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID54093703
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H37N3O5/c1-11(2)10-15(14(6)24)22-17(25)13(5)21-18(26)16(12(3)4)23-19(27)28-20(7,8)9/h11-13,15-16H,10H2,1-9H3,(H,21,26)(H,22,25)(H,23,27)/t13-,15-,16-/m0/s1
InChIKeyFSFLCCNFINLGQY-BPUTZDHNSA-N
XLogP2.16
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoic acid
CID 143215541
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
tert-butyl N-[3-methyl-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]carbamate
CID 110625600
methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
CID 10527135
methyl (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoate
CID 10096359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 54093703) is tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is FSFLCCNFINLGQY-BPUTZDHNSA-N. The full InChI is InChI=1S/C20H37N3O5/c1-11(2)10-15(14(6)24)22-17(25)13(5)21-18(26)16(12(3)4)23-19(27)28-20(7,8)9/h11-13,15-16H,10H2,1-9H3,(H,21,26)(H,22,25)(H,23,27)/t13-,15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 399.53 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54093703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).