(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid

C12H21N3O6 — CID 107877457

IUPAC(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCOC(=O)N1CCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1
InChIInChI=1S/C12H21N3O6/c1-3-21-12(20)15-6-4-14(5-7-15)11(19)13-9(8(2)16)10(17)18/h8-9,16H,3-7H2,1-2H3,(H,13,19)(H,17,18)/t8-,9+/m1/s1
InChIKeyVQMZGVQVLMZMOG-BDAKNGLRSA-N
MW303.32 g/mol
LogP-0.70
Rot. Bonds4

About (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 107877457) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID107877457
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCOC(=O)N1CCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1
InChIInChI=1S/C12H21N3O6/c1-3-21-12(20)15-6-4-14(5-7-15)11(19)13-9(8(2)16)10(17)18/h8-9,16H,3-7H2,1-2H3,(H,13,19)(H,17,18)/t8-,9+/m1/s1
InChIKeyVQMZGVQVLMZMOG-BDAKNGLRSA-N
XLogP-0.70
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379
(2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 104966208
(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 104966242
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 107877477
3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 62993106
3-hydroxy-2-[(4-methoxypiperidine-1-carbonyl)amino]butanoic acid
CID 61199165
(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966194
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
ethyl 4-(benzhydrylcarbamoyl)piperazine-1-carboxylate
CID 108867581
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid (CID 107877457) is (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid is CCOC(=O)N1CCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1.
What is the InChIKey of (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is VQMZGVQVLMZMOG-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-3-21-12(20)15-6-4-14(5-7-15)11(19)13-9(8(2)16)10(17)18/h8-9,16H,3-7H2,1-2H3,(H,13,19)(H,17,18)/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 303.32 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 107877457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).