(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

C13H22FNO6 — CID 87349721

IUPAC(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CCCF)C(=O)O)C(=O)O
InChIInChI=1S/C13H22FNO6/c1-13(2,3)21-12(20)15-9(11(18)19)7-8(10(16)17)5-4-6-14/h8-9H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyDBZLAQDPTNVJHJ-IUCAKERBSA-N
MW307.32 g/mol
LogP1.80
Rot. Bonds8

About (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (PubChem CID 87349721) has the molecular formula C13H22FNO6 and a molecular weight of 307.32 g/mol. Its IUPAC name is (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
PubChem CID87349721
Molecular FormulaC13H22FNO6
Molecular Weight307.32 g/mol
Exact Mass307.14
IUPAC Name(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CCCF)C(=O)O)C(=O)O
InChIInChI=1S/C13H22FNO6/c1-13(2,3)21-12(20)15-9(11(18)19)7-8(10(16)17)5-4-6-14/h8-9H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyDBZLAQDPTNVJHJ-IUCAKERBSA-N
XLogP1.80
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid with MolForge

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Related Compounds

ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
CID 89439150
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
(2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25417945
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The IUPAC name of (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (CID 87349721) is (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.
What is the SMILES notation for (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The canonical SMILES for (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is CC(C)(C)OC(=O)N[C@@H](C[C@H](CCCF)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The InChIKey is DBZLAQDPTNVJHJ-IUCAKERBSA-N. The full InChI is InChI=1S/C13H22FNO6/c1-13(2,3)21-12(20)15-9(11(18)19)7-8(10(16)17)5-4-6-14/h8-9H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid has a molecular weight of 307.32 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is sourced from PubChem (CID 87349721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).