(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid

C6H13NO4 — CID 139900903

IUPAC(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid
SMILESC[C@H](NC(CO)CO)C(=O)O
InChIInChI=1S/C6H13NO4/c1-4(6(10)11)7-5(2-8)3-9/h4-5,7-9H,2-3H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyITTRQGKPWBYKQL-BYPYZUCNSA-N
MW163.17 g/mol
LogP-1.60
Rot. Bonds5

About (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid

(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid (PubChem CID 139900903) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid
PubChem CID139900903
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid
SMILESC[C@H](NC(CO)CO)C(=O)O
InChIInChI=1S/C6H13NO4/c1-4(6(10)11)7-5(2-8)3-9/h4-5,7-9H,2-3H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyITTRQGKPWBYKQL-BYPYZUCNSA-N
XLogP-1.60
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dimethylheptan-4-ylamino)propanoic acid
CID 61499456
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
2-[[(1S)-1-carboxyethyl]amino]propanedioic acid
CID 87604666
(2R)-2-[[(2S)-butan-2-yl]amino]propanoic acid
CID 93054816
2-(1-carboxyethylamino)-3-methylpentanoic acid
CID 155253575
2-[[carboxy(hydroxy)methyl]amino]propanoic acid
CID 21195363
trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride
CID 174988964
3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid
CID 79392374
2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanamide
CID 61247308
methyl 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]propanoate
CID 106187566
(2R)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]propanoic acid
CID 25136606
(2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid
CID 89197415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid (CID 139900903) is (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid is C[C@H](NC(CO)CO)C(=O)O.
What is the InChIKey of (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid?
The InChIKey is ITTRQGKPWBYKQL-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H13NO4/c1-4(6(10)11)7-5(2-8)3-9/h4-5,7-9H,2-3H2,1H3,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid?
(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid has a molecular weight of 163.17 g/mol, XLogP of -1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid is sourced from PubChem (CID 139900903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).