trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid

C9H16NO7P — CID 70993374

IUPACtrans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid
SMILESN[C@@H](CCP(=O)(O)[C@@H](O)[C@H]1C[C@@H]1C(=O)O)C(=O)O
InChIInChI=1S/C9H16NO7P/c10-6(8(13)14)1-2-18(16,17)9(15)5-3-4(5)7(11)12/h4-6,9,15H,1-3,10H2,(H,11,12)(H,13,14)(H,16,17)/t4-,5-,6-,9+/m0/s1
InChIKeyUSNBSHFADZZDCH-WWSLTDMBSA-N
MW281.20 g/mol
LogP-0.90
Rot. Bonds7

About trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 70993374) has the molecular formula C9H16NO7P and a molecular weight of 281.20 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid
PubChem CID70993374
Molecular FormulaC9H16NO7P
Molecular Weight281.20 g/mol
Exact Mass281.07
IUPAC Nametrans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid
SMILESN[C@@H](CCP(=O)(O)[C@@H](O)[C@H]1C[C@@H]1C(=O)O)C(=O)O
InChIInChI=1S/C9H16NO7P/c10-6(8(13)14)1-2-18(16,17)9(15)5-3-4(5)7(11)12/h4-6,9,15H,1-3,10H2,(H,11,12)(H,13,14)(H,16,17)/t4-,5-,6-,9+/m0/s1
InChIKeyUSNBSHFADZZDCH-WWSLTDMBSA-N
XLogP-0.90
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid (CID 70993374) is trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid is N[C@@H](CCP(=O)(O)[C@@H](O)[C@H]1C[C@@H]1C(=O)O)C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is USNBSHFADZZDCH-WWSLTDMBSA-N. The full InChI is InChI=1S/C9H16NO7P/c10-6(8(13)14)1-2-18(16,17)9(15)5-3-4(5)7(11)12/h4-6,9,15H,1-3,10H2,(H,11,12)(H,13,14)(H,16,17)/t4-,5-,6-,9+/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 281.20 g/mol, XLogP of -0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70993374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).