(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

C16H21NO5 — CID 104941288

IUPAC(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C1CCCOC1
InChIInChI=1S/C16H21NO5/c18-15(19)9-14(13-7-4-8-21-11-13)17-16(20)22-10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,17,20)(H,18,19)/t13?,14-/m0/s1
InChIKeySNSPIBDIARCCBZ-KZUDCZAMSA-N
MW307.35 g/mol
LogP2.18
Rot. Bonds6

About (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104941288) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104941288
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C1CCCOC1
InChIInChI=1S/C16H21NO5/c18-15(19)9-14(13-7-4-8-21-11-13)17-16(20)22-10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,17,20)(H,18,19)/t13?,14-/m0/s1
InChIKeySNSPIBDIARCCBZ-KZUDCZAMSA-N
XLogP2.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-hydroxy-1-(oxan-3-yl)ethyl]carbamate
CID 131112682
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103695947
(3S)-3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
CID 93481104
3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
CID 22309390
2-(oxolan-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309313
(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481111
3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104575616
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103873100

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 104941288) is (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)C1CCCOC1.
What is the InChIKey of (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is SNSPIBDIARCCBZ-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H21NO5/c18-15(19)9-14(13-7-4-8-21-11-13)17-16(20)22-10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,17,20)(H,18,19)/t13?,14-/m0/s1.
What are the key properties of (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104941288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).