3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid

C13H14ClNO4 — CID 124704665

IUPAC3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C13H14ClNO4/c14-10-1-2-11-8(6-10)5-9(7-19-11)13(18)15-4-3-12(16)17/h1-2,6,9H,3-5,7H2,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyQKDAXBLCDVHULR-VIFPVBQESA-N
MW283.71 g/mol
LogP1.48
Rot. Bonds4

About 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid

3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid (PubChem CID 124704665) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
PubChem CID124704665
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C13H14ClNO4/c14-10-1-2-11-8(6-10)5-9(7-19-11)13(18)15-4-3-12(16)17/h1-2,6,9H,3-5,7H2,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyQKDAXBLCDVHULR-VIFPVBQESA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]propanoic acid
CID 119350891
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 119547491
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119547490
6-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46616259
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46684270
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9090624
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51074134

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid (CID 124704665) is 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid?
The InChIKey is QKDAXBLCDVHULR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-10-1-2-11-8(6-10)5-9(7-19-11)13(18)15-4-3-12(16)17/h1-2,6,9H,3-5,7H2,(H,15,18)(H,16,17)/t9-/m0/s1.
What are the key properties of 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid?
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid has a molecular weight of 283.71 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124704665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).