(3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid

C10H18N2O4 — CID 67894474

IUPAC(3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCC1CCCO1
InChIInChI=1S/C10H18N2O4/c11-8(6-9(13)14)10(15)12-4-3-7-2-1-5-16-7/h7-8H,1-6,11H2,(H,12,15)(H,13,14)/t7?,8-/m0/s1
InChIKeyZURULACCROAHGD-MQWKRIRWSA-N
MW230.26 g/mol
LogP-0.53
Rot. Bonds6

About (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid

(3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid (PubChem CID 67894474) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
PubChem CID67894474
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCC1CCCO1
InChIInChI=1S/C10H18N2O4/c11-8(6-9(13)14)10(15)12-4-3-7-2-1-5-16-7/h7-8H,1-6,11H2,(H,12,15)(H,13,14)/t7?,8-/m0/s1
InChIKeyZURULACCROAHGD-MQWKRIRWSA-N
XLogP-0.53
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 107569103
(2R)-2-amino-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 103794477
2-amino-3-methoxy-N-[2-(oxolan-2-yl)ethyl]propanamide
CID 81089453
(2S)-2-amino-N-[2-(oxolan-2-yl)ethyl]-4-phenylbutanamide
CID 104984102
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid
CID 62230104
2-bromo-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 62856863
(2S)-4-amino-4-oxo-2-[2-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 63716998
methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
3-(ethylamino)-2-methyl-N-[2-(oxolan-2-yl)ethyl]propanamide
CID 62852036
3-amino-N-[2-(oxolan-2-yl)ethyl]-2-phenylpropanamide
CID 62878363
2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835996

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid (CID 67894474) is (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid is N[C@@H](CC(=O)O)C(=O)NCCC1CCCO1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid?
The InChIKey is ZURULACCROAHGD-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H18N2O4/c11-8(6-9(13)14)10(15)12-4-3-7-2-1-5-16-7/h7-8H,1-6,11H2,(H,12,15)(H,13,14)/t7?,8-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid?
(3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid is sourced from PubChem (CID 67894474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).