(3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid

C10H22N2O4 — CID 170227512

IUPAC(3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid
SMILESCCNC(CNC[C@@H](O)CC(=O)O)COC
InChIInChI=1S/C10H22N2O4/c1-3-12-8(7-16-2)5-11-6-9(13)4-10(14)15/h8-9,11-13H,3-7H2,1-2H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyKZHKSAAFSMFSHN-GKAPJAKFSA-N
MW234.30 g/mol
LogP-0.96
Rot. Bonds10

About (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid

(3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid (PubChem CID 170227512) has the molecular formula C10H22N2O4 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid
PubChem CID170227512
Molecular FormulaC10H22N2O4
Molecular Weight234.30 g/mol
Exact Mass234.16
IUPAC Name(3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid
SMILESCCNC(CNC[C@@H](O)CC(=O)O)COC
InChIInChI=1S/C10H22N2O4/c1-3-12-8(7-16-2)5-11-6-9(13)4-10(14)15/h8-9,11-13H,3-7H2,1-2H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyKZHKSAAFSMFSHN-GKAPJAKFSA-N
XLogP-0.96
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-[(1-methoxy-3-methylbutan-2-yl)amino]butanoic acid
CID 103254061
(3S)-3-hydroxy-4-methoxybutanoic acid
CID 124506936
3-hydroxy-4-(4-methoxybutan-2-ylamino)butanoic acid
CID 103254890
(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-hydroxybutanoic acid
CID 106178077
3-hydroxy-4-(prop-2-ynylamino)butanoic acid
CID 103230585
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077
4-[(2-hydroxy-3-methoxypropyl)amino]butanoic acid
CID 63930297
1-[[2-hydroxy-3-(2-methoxyethoxy)propyl]amino]butan-2-ol
CID 106990539
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-hydroxybutanoic acid
CID 103251562
1-(2-ethoxyethoxy)-3-[(1-hydroxy-3-methoxypropan-2-yl)amino]propan-2-ol
CID 114156052

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid (CID 170227512) is (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid is CCNC(CNC[C@@H](O)CC(=O)O)COC.
What is the InChIKey of (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KZHKSAAFSMFSHN-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H22N2O4/c1-3-12-8(7-16-2)5-11-6-9(13)4-10(14)15/h8-9,11-13H,3-7H2,1-2H3,(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid?
(3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid has a molecular weight of 234.30 g/mol, XLogP of -0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-(ethylamino)-3-methoxypropyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 170227512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).