(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid

C21H25N3O5 — CID 70188576

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(=O)N(c1cccc2ccccc12)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H25N3O5/c1-12(19(26)23-13(2)21(28)29)22-20(27)14(3)24(15(4)25)18-11-7-9-16-8-5-6-10-17(16)18/h5-14H,1-4H3,(H,22,27)(H,23,26)(H,28,29)/t12-,13-,14-/m0/s1
InChIKeyMDEJMNNZJFYEAW-IHRRRGAJSA-N
MW399.45 g/mol
LogP1.68
Rot. Bonds7

About (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 70188576) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID70188576
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(=O)N(c1cccc2ccccc12)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H25N3O5/c1-12(19(26)23-13(2)21(28)29)22-20(27)14(3)24(15(4)25)18-11-7-9-16-8-5-6-10-17(16)18/h5-14H,1-4H3,(H,22,27)(H,23,26)(H,28,29)/t12-,13-,14-/m0/s1
InChIKeyMDEJMNNZJFYEAW-IHRRRGAJSA-N
XLogP1.68
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
2-[amino(naphthalen-1-yl)amino]propanoic acid
CID 68905230
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328
(2S)-2-[acetyl(naphthalen-1-yl)amino]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]propanamide
CID 54473034
2-[2-(N-methylanilino)propanoylamino]propanoic acid
CID 82041910
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(2R)-2-[2-[benzyl(methyl)amino]propanoylamino]propanoic acid
CID 119369701
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
(2R)-2-[naphthalen-1-yl(propyl)amino]propanoic acid
CID 125045111
(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid
CID 71433211
2-[(2-methylnaphthalen-1-yl)amino]propanoic acid
CID 22906744
(2R)-2-[methyl(naphthalen-1-ylmethyl)amino]propanoic acid
CID 94522375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 70188576) is (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid is CC(=O)N(c1cccc2ccccc12)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is MDEJMNNZJFYEAW-IHRRRGAJSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-12(19(26)23-13(2)21(28)29)22-20(27)14(3)24(15(4)25)18-11-7-9-16-8-5-6-10-17(16)18/h5-14H,1-4H3,(H,22,27)(H,23,26)(H,28,29)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 399.45 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 70188576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).