(2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol

C28H73N5O4 — CID 159551322

IUPAC(2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol
SMILESCC.CC.CC.CC.CC.CC.CCC(=O)NC[C@H](C)N.CCC(=O)NC[C@H](C)NC(=O)[C@H](C)N.CO
InChIInChI=1S/C9H19N3O2.C6H14N2O.6C2H6.CH4O/c1-4-8(13)11-5-6(2)12-9(14)7(3)10;1-3-6(9)8-4-5(2)7;7*1-2/h6-7H,4-5,10H2,1-3H3,(H,11,13)(H,12,14);5H,3-4,7H2,1-2H3,(H,8,9);6*1-2H3;2H,1H3/t6-,7-;5-;;;;;;;/m00......./s1
InChIKeyMFKSTJIMQTZVAC-GBSNIQFHSA-N
MW543.92 g/mol
LogP4.99
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol

(2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol (PubChem CID 159551322) has the molecular formula C28H73N5O4 and a molecular weight of 543.92 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol
PubChem CID159551322
Molecular FormulaC28H73N5O4
Molecular Weight543.92 g/mol
Exact Mass543.57
IUPAC Name(2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol
SMILESCC.CC.CC.CC.CC.CC.CCC(=O)NC[C@H](C)N.CCC(=O)NC[C@H](C)NC(=O)[C@H](C)N.CO
InChIInChI=1S/C9H19N3O2.C6H14N2O.6C2H6.CH4O/c1-4-8(13)11-5-6(2)12-9(14)7(3)10;1-3-6(9)8-4-5(2)7;7*1-2/h6-7H,4-5,10H2,1-3H3,(H,11,13)(H,12,14);5H,3-4,7H2,1-2H3,(H,8,9);6*1-2H3;2H,1H3/t6-,7-;5-;;;;;;;/m00......./s1
InChIKeyMFKSTJIMQTZVAC-GBSNIQFHSA-N
XLogP4.99
TPSA159.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.92
LogP ≤ 54.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(propanoylamino)propyl]propanamide
CID 3569677
2-amino-N-[(2R)-1-aminopropan-2-yl]propanamide
CID 130611964
2-amino-N-[(2S)-1-hydroxypropan-2-yl]propanamide
CID 107219144
(2S)-2-amino-N-(5-methylhexan-2-yl)propanamide
CID 61146482
3-[[(2R)-2-aminopropanoyl]amino]butanoic acid
CID 78973363
ethane;N-(2-methylbutyl)propanamide
CID 177054062
2-amino-N'-propanoylpropanehydrazide
CID 82111229
(2R)-2-amino-N-heptan-2-ylpropanamide
CID 78972371
ethane;N-(3-hydroxy-2-methylpropyl)propanamide
CID 155720922
2-amino-3-(propanoylamino)propanoic acid
CID 59142099
N-(2-aminopropyl)-2-ethylbutanamide
CID 63732725
2-amino-N-(1-methylsulfanylpropan-2-yl)propanamide
CID 115734652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol (CID 159551322) is (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol is CC.CC.CC.CC.CC.CC.CCC(=O)NC[C@H](C)N.CCC(=O)NC[C@H](C)NC(=O)[C@H](C)N.CO.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol?
The InChIKey is MFKSTJIMQTZVAC-GBSNIQFHSA-N. The full InChI is InChI=1S/C9H19N3O2.C6H14N2O.6C2H6.CH4O/c1-4-8(13)11-5-6(2)12-9(14)7(3)10;1-3-6(9)8-4-5(2)7;7*1-2/h6-7H,4-5,10H2,1-3H3,(H,11,13)(H,12,14);5H,3-4,7H2,1-2H3,(H,8,9);6*1-2H3;2H,1H3/t6-,7-;5-;;;;;;;/m00......./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol?
(2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol has a molecular weight of 543.92 g/mol, XLogP of 4.99, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-(propanoylamino)propan-2-yl]propanamide;N-[(2S)-2-aminopropyl]propanamide;ethane;methanol is sourced from PubChem (CID 159551322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).