(2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide

C14H22N4O2 — CID 154680256

IUPAC(2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide
SMILESCN[C@@H](CCCNC=O)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C14H22N4O2/c1-16-13(3-2-8-17-10-19)14(20)18-12-6-4-11(9-15)5-7-12/h4-7,10,13,16H,2-3,8-9,15H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyBYLKRRXXEARCFQ-ZDUSSCGKSA-N
MW278.36 g/mol
LogP0.20
Rot. Bonds9

About (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide

(2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide (PubChem CID 154680256) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide
PubChem CID154680256
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide
SMILESCN[C@@H](CCCNC=O)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C14H22N4O2/c1-16-13(3-2-8-17-10-19)14(20)18-12-6-4-11(9-15)5-7-12/h4-7,10,13,16H,2-3,8-9,15H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyBYLKRRXXEARCFQ-ZDUSSCGKSA-N
XLogP0.20
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
CID 130458016
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155467640
N-[4-(aminomethyl)phenyl]-2-[methyl(3-methylbutyl)amino]propanamide
CID 61425557
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfonyl)propanamide
CID 107767414
N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide
CID 166895416
[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
CID 139354555
N-[4-(aminomethyl)phenyl]-2-cyanopropanamide
CID 82506537
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
N-[4-(aminomethyl)phenyl]-8-oxooctanamide;N-methylhydroxylamine;palladium
CID 155698872
1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea
CID 43132978
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide
CID 107767477

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide (CID 154680256) is (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide is CN[C@@H](CCCNC=O)C(=O)Nc1ccc(CN)cc1.
What is the InChIKey of (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide?
The InChIKey is BYLKRRXXEARCFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-16-13(3-2-8-17-10-19)14(20)18-12-6-4-11(9-15)5-7-12/h4-7,10,13,16H,2-3,8-9,15H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide?
(2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide has a molecular weight of 278.36 g/mol, XLogP of 0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide is sourced from PubChem (CID 154680256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).