(2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide

C14H29N3O3 — CID 82961460

IUPAC(2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide
SMILESCC(C)CCOCCNC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H29N3O3/c1-10(2)5-7-20-8-6-16-12(18)9-17-14(19)13(15)11(3)4/h10-11,13H,5-9,15H2,1-4H3,(H,16,18)(H,17,19)/t13-/m0/s1
InChIKeyHIVQPOQCNSGWQD-ZDUSSCGKSA-N
MW287.40 g/mol
LogP0.26
Rot. Bonds10

About (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide (PubChem CID 82961460) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide
PubChem CID82961460
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name(2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide
SMILESCC(C)CCOCCNC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H29N3O3/c1-10(2)5-7-20-8-6-16-12(18)9-17-14(19)13(15)11(3)4/h10-11,13H,5-9,15H2,1-4H3,(H,16,18)(H,17,19)/t13-/m0/s1
InChIKeyHIVQPOQCNSGWQD-ZDUSSCGKSA-N
XLogP0.26
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]acetamide;ethane
CID 155748733
(2S)-2-amino-N-[2-(butylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962524
ethane;N-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 171565273
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
(2R)-2-amino-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104761131
ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate
CID 82962195
2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethoxy]acetic acid
CID 79457033
2-amino-3-methyl-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]butanamide
CID 58663980
2-amino-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-methylbutanamide
CID 112700885
2,4,5-trimethyl-N-[2-(3-methylbutoxy)ethyl]hexanamide
CID 139403486
2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methylpentanamide;hydrochloride
CID 119695004
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111970986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide (CID 82961460) is (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide is CC(C)CCOCCNC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide?
The InChIKey is HIVQPOQCNSGWQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-10(2)5-7-20-8-6-16-12(18)9-17-14(19)13(15)11(3)4/h10-11,13H,5-9,15H2,1-4H3,(H,16,18)(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide has a molecular weight of 287.40 g/mol, XLogP of 0.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide is sourced from PubChem (CID 82961460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).