[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate

C16H24N4O4 — CID 139354555

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1
InChIInChI=1S/C16H24N4O4/c1-11(4-3-9-19-15(17)22)14(21)20-13-7-5-12(6-8-13)10-24-16(23)18-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,23)(H,20,21)(H3,17,19,22)/t11-/m0/s1
InChIKeyOGFPTVOUHZDTIL-NSHDSACASA-N
MW336.39 g/mol
LogP1.57
Rot. Bonds8

About [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate (PubChem CID 139354555) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
PubChem CID139354555
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1
InChIInChI=1S/C16H24N4O4/c1-11(4-3-9-19-15(17)22)14(21)20-13-7-5-12(6-8-13)10-24-16(23)18-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,23)(H,20,21)(H3,17,19,22)/t11-/m0/s1
InChIKeyOGFPTVOUHZDTIL-NSHDSACASA-N
XLogP1.57
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane
CID 156648364
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118017261
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
CID 166675608
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
CID 174022503
CID 174022503
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493
propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate
CID 145243994
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate (CID 139354555) is [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate?
The InChIKey is OGFPTVOUHZDTIL-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4O4/c1-11(4-3-9-19-15(17)22)14(21)20-13-7-5-12(6-8-13)10-24-16(23)18-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,23)(H,20,21)(H3,17,19,22)/t11-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate?
[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate has a molecular weight of 336.39 g/mol, XLogP of 1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 139354555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).