[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

C15H22N4O4 — CID 118017261

IUPAC[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](N)CCCNC(N)=O)cc1
InChIInChI=1S/C15H22N4O4/c1-10(20)23-9-11-4-6-12(7-5-11)19-14(21)13(16)3-2-8-18-15(17)22/h4-7,13H,2-3,8-9,16H2,1H3,(H,19,21)(H3,17,18,22)/t13-/m1/s1
InChIKeyPRVQCOULXVUBSZ-CYBMUJFWSA-N
MW322.37 g/mol
LogP0.46
Rot. Bonds8

About [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (PubChem CID 118017261) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
PubChem CID118017261
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](N)CCCNC(N)=O)cc1
InChIInChI=1S/C15H22N4O4/c1-10(20)23-9-11-4-6-12(7-5-11)19-14(21)13(16)3-2-8-18-15(17)22/h4-7,13H,2-3,8-9,16H2,1H3,(H,19,21)(H3,17,18,22)/t13-/m1/s1
InChIKeyPRVQCOULXVUBSZ-CYBMUJFWSA-N
XLogP0.46
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 161484421
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
CID 139354555
[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205
[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-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 175618109
(2S)-2-amino-5-(carbamoylamino)-N-phenylmethoxypentanamide
CID 141443223

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (CID 118017261) is [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@H](N)CCCNC(N)=O)cc1.
What is the InChIKey of [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
The InChIKey is PRVQCOULXVUBSZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-10(20)23-9-11-4-6-12(7-5-11)19-14(21)13(16)3-2-8-18-15(17)22/h4-7,13H,2-3,8-9,16H2,1H3,(H,19,21)(H3,17,18,22)/t13-/m1/s1.
What are the key properties of [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 322.37 g/mol, XLogP of 0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 118017261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).